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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-21 17:39:12 UTC

Update Date

2022-03-07 03:18:14 UTC

HMDB ID

HMDB0240232

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bilastine

Description

Bilastine, also known as bilanoa, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Bilastine is a drug which is used for symptomatic relief of nasal and non-nasal symptoms of seasonal rhinitis in patients 12 years of age and older and for symptomatic relief in chronic spontaneous urticaria in patients 18 years of age and older [fda label]. In humans, bilastine is involved in the bilastine h1-antihistamine action pathway. Bilastine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Bilastine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309201717102D          

 34 37  0  0  0  0            999 V2000
    2.4434   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -0.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0354    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1418   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  7  6  1  0  0  0  0
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 11  7  2  0  0  0  0
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 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  7  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
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 34 31  1  0  0  0  0
  4  5  1  0  0  0  0
  8 16  1  0  0  0  0
 32 33  2  0  0  0  0
 14 10  1  0  0  0  0
M  END

HMDB0240232
     RDKit          3D
Bilastine
 71 74  0  0  0  0  0  0  0  0999 V2000
    6.5180    3.9454   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574    2.8337    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6986    0.1122    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309201717102D          

 34 37  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0240232

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)

> <INCHI_KEY>
ACCMWZWAEFYUGZ-UHFFFAOYSA-N

> <FORMULA>
C28H37N3O3

> <MOLECULAR_WEIGHT>
463.622

> <EXACT_MASS>
463.283492063

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.95719709282476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-{4-[1-(2-ethoxyethyl)-1H-1,3-benzodiazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
2.409230745583987

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.055475334785051

> <JCHEM_PKA_STRONGEST_BASIC>
9.434285639876666

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
135.57500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bilastine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240232
     RDKit          3D
Bilastine
 71 74  0  0  0  0  0  0  0  0999 V2000
    6.5180    3.9454   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574    2.8337    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    1.6090   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    1.5959   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    0.2376   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.8298   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.3671    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -1.0045    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -1.4555   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -0.6847   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.6230    0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.3170    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -1.4031   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.8940    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.1975   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637    0.2806   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6479    0.0790    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0278    0.6068    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6986    0.1122    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9258    2.1365    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809    0.2928   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4511   -0.3667   -1.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1842    0.7287   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126   -0.6173    1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -1.0900    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    0.3876    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.4004    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -2.3483    0.9803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -2.4652    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457   -3.3190    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473   -3.2003    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -2.2371   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1044   -1.3965   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.5023   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    4.2996   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    4.8343   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    3.6470   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.7469    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    3.0992    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    1.8786   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    2.3801   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.3596   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    0.0419   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -1.6262    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -2.5298   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503   -1.3580   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.3422   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -1.1842   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    0.6517   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -0.1614    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -1.6730   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -2.3113    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.0218   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4621    0.8370   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8600   -0.9770    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7273    0.5667    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1476    0.4098    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8853    2.6207    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4116    2.4102    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2570    2.4464   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9867    0.1033   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268   -0.7885    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -1.6455    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    1.3873    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    0.2256    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    1.1339   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.6813    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -4.0774    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448   -3.8486    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -2.1711   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   -0.6569   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 17 24  1  0
 24 25  2  0
 11 26  1  0
 26 27  1  0
  7 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  6  1  0
 27  8  1  0
 34 29  1  0
 25 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
M  END

HEADER    PROTEIN                                 20-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-17         0                                  
HETATM    1  C   UNK     0       4.561  -0.516   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.467  -1.766   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       5.467   0.734   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.935   0.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.935  -1.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.529  -1.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.529  -3.388   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.059  -0.516   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.021  -0.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.989  -1.848   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.861  -4.158   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.251  -1.848   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.251   0.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.219  -0.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.219  -3.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.711  -1.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.711   0.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.996   2.201   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.599  -0.516   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.197  -4.158   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.909  -1.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.679  -0.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.679  -3.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.369  -1.848   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.266   1.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.060  -1.848   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.529  -0.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.266  -2.056   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.533   3.016   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.029   3.343   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.565   4.158   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.598   0.253   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.598  -1.277   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.060   3.841   0.000  0.00  0.00           C+0
CONECT    1    2    3    9                                                  
CONECT    2    1    5                                                       
CONECT    3    1    4   18                                                  
CONECT    4    3   25    5                                                  
CONECT    5    2   28    4                                                  
CONECT    6   10    7   26   27                                             
CONECT    7    6   11   20                                                  
CONECT    8   17   19   16                                                  
CONECT    9    1   12   13                                                  
CONECT   10    6   15   14                                                  
CONECT   11    7                                                            
CONECT   12    9   16                                                       
CONECT   13    9   17                                                       
CONECT   14   22   10                                                       
CONECT   15   10   23                                                       
CONECT   16   12    8                                                       
CONECT   17    8   13                                                       
CONECT   18    3   30                                                       
CONECT   19    8   24                                                       
CONECT   20    7                                                            
CONECT   21   24   22   23                                                  
CONECT   22   14   21                                                       
CONECT   23   15   21                                                       
CONECT   24   21   19                                                       
CONECT   25    4   32                                                       
CONECT   26    6                                                            
CONECT   27    6                                                            
CONECT   28    5   33                                                       
CONECT   29   30   31                                                       
CONECT   30   29   18                                                       
CONECT   31   29   34                                                       
CONECT   32   25   33                                                       
CONECT   33   28   32                                                       
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0240232
HETATM    1  C1  UNL     1       6.518   3.945  -0.799  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.557   2.834   0.249  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.240   1.609  -0.292  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.957   1.596  -0.854  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.631   0.238  -1.440  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.643  -0.830  -0.506  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.647  -1.367   0.230  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.236  -1.005   0.224  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.492  -1.455  -1.018  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.181  -0.685  -1.031  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.318  -0.623   0.314  1.00  0.00           N  
HETATM   12  C9  UNL     1      -1.710  -0.317   0.422  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.632  -1.403  -0.077  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.033  -0.894   0.118  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.672  -0.197  -0.888  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.964   0.281  -0.709  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.648   0.079   0.468  1.00  0.00           C  
HETATM   18  C15 UNL     1      -8.028   0.607   0.608  1.00  0.00           C  
HETATM   19  C16 UNL     1      -8.699   0.112   1.846  1.00  0.00           C  
HETATM   20  C17 UNL     1      -7.926   2.137   0.756  1.00  0.00           C  
HETATM   21  C18 UNL     1      -8.881   0.293  -0.565  1.00  0.00           C  
HETATM   22  O2  UNL     1      -8.451  -0.367  -1.544  1.00  0.00           O  
HETATM   23  O3  UNL     1     -10.184   0.729  -0.598  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.013  -0.617   1.478  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.727  -1.090   1.292  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.425   0.388   1.039  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.902   0.400   0.611  1.00  0.00           C  
HETATM   28  N3  UNL     1       4.209  -2.348   0.980  1.00  0.00           N  
HETATM   29  C23 UNL     1       5.511  -2.465   0.760  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.446  -3.319   1.300  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.747  -3.200   0.865  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.063  -2.237  -0.089  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.104  -1.396  -0.610  1.00  0.00           C  
HETATM   34  C28 UNL     1       5.791  -1.502  -0.183  1.00  0.00           C  
HETATM   35  H1  UNL     1       5.461   4.300  -0.910  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.079   4.834  -0.416  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.963   3.647  -1.752  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.549   2.747   0.729  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.758   3.099   0.991  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.270   1.879  -0.039  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.934   2.380  -1.636  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.705   0.360  -2.018  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.425   0.042  -2.206  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.740  -1.626   1.041  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.226  -2.530  -0.929  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.050  -1.358  -1.945  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.320   0.342  -1.432  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.526  -1.184  -1.740  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.961   0.652  -0.068  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.934  -0.161   1.500  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.462  -1.673  -1.128  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.518  -2.311   0.534  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.170  -0.022  -1.817  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.462   0.837  -1.519  1.00  0.00           H  
HETATM   55  H21 UNL     1      -8.860  -0.977   1.761  1.00  0.00           H  
HETATM   56  H22 UNL     1      -9.727   0.567   1.874  1.00  0.00           H  
HETATM   57  H23 UNL     1      -8.148   0.410   2.765  1.00  0.00           H  
HETATM   58  H24 UNL     1      -8.885   2.621   0.576  1.00  0.00           H  
HETATM   59  H25 UNL     1      -7.412   2.410   1.683  1.00  0.00           H  
HETATM   60  H26 UNL     1      -7.257   2.446  -0.095  1.00  0.00           H  
HETATM   61  H27 UNL     1     -10.987   0.103  -0.428  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.527  -0.789   2.409  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.210  -1.645   2.087  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.005   1.387   0.835  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.364   0.226   2.145  1.00  0.00           H  
HETATM   66  H32 UNL     1       2.020   1.134  -0.204  1.00  0.00           H  
HETATM   67  H33 UNL     1       2.507   0.681   1.483  1.00  0.00           H  
HETATM   68  H34 UNL     1       6.241  -4.077   2.039  1.00  0.00           H  
HETATM   69  H35 UNL     1       8.545  -3.849   1.253  1.00  0.00           H  
HETATM   70  H36 UNL     1       9.094  -2.171  -0.408  1.00  0.00           H  
HETATM   71  H37 UNL     1       7.370  -0.657  -1.349  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   34
CONECT    7    8   28   28
CONECT    8    9   27   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   26
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   15   25
CONECT   15   16   53
CONECT   16   17   17   54
CONECT   17   18   24
CONECT   18   19   20   21
CONECT   19   55   56   57
CONECT   20   58   59   60
CONECT   21   22   22   23
CONECT   23   61
CONECT   24   25   25   62
CONECT   25   63
CONECT   26   27   64   65
CONECT   27   66   67
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   68
CONECT   31   32   32   69
CONECT   32   33   70
CONECT   33   34   34   71
END

HMDB0240232
     RDKit          3D
Bilastine
 71 74  0  0  0  0  0  0  0  0999 V2000
    6.5180    3.9454   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574    2.8337    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    1.6090   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    1.5959   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    0.2376   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.8298   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.3671    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -1.0045    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -1.4555   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -0.6847   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.6230    0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.3170    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -1.4031   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.8940    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.1975   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637    0.2806   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6479    0.0790    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0278    0.6068    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6986    0.1122    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9258    2.1365    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809    0.2928   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4511   -0.3667   -1.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1842    0.7287   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126   -0.6173    1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -1.0900    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    0.3876    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.4004    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -2.3483    0.9803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -2.4652    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457   -3.3190    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473   -3.2003    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -2.2371   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1044   -1.3965   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.5023   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    4.2996   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    4.8343   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    3.6470   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.7469    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    3.0992    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    1.8786   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    2.3801   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.3596   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    0.0419   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -1.6262    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -2.5298   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503   -1.3580   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.3422   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -1.1842   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    0.6517   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -0.1614    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -1.6730   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -2.3113    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.0218   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4621    0.8370   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8600   -0.9770    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7273    0.5667    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1476    0.4098    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8853    2.6207    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4116    2.4102    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2570    2.4464   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9867    0.1033   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268   -0.7885    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -1.6455    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    1.3873    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    0.2256    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    1.1339   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.6813    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -4.0774    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448   -3.8486    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -2.1711   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   -0.6569   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 17 24  1  0
 24 25  2  0
 11 26  1  0
 26 27  1  0
  7 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  6  1  0
 27  8  1  0
 34 29  1  0
 25 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bilanoa	Kegg
Bilaxten	HMDB
Bilastine	HMDB, MeSH

Chemical Formula

C₂₈H₃₇N₃O₃

Average Molecular Weight

463.622

Monoisotopic Molecular Weight

463.283492063

IUPAC Name

2-[4-(2-{4-[1-(2-ethoxyethyl)-1H-1,3-benzodiazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid

Traditional Name

bilastine

CAS Registry Number

202189-78-4

SMILES

CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1

InChI Identifier

InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)

InChI Key

ACCMWZWAEFYUGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Phenylpropane
Phenethylamine
Aralkylamine
Monocyclic benzene moiety
N-substituted imidazole
Benzenoid
Piperidine
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240232)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Bilastine H1-Antihistamine Action (PathBank: SMP0060170)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.02	ALOGPS
logP	2.41	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	135.58 m³·mol⁻¹	ChemAxon
Polarizability	54.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M-H]-	210.147	31661259
AllCCS	[M+H]+	214.781	31661259
DeepCCS	[M-2H]-	242.636	30932474
DeepCCS	[M+Na]+	218.06	30932474
AllCCS	[M+H]+	214.8	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	216.5	32859911
AllCCS	[M+Na]+	217.0	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	212.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.01 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6238 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1188.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	160.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	352.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	360.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	652.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	755.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	407.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	797.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	404.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	513.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bilastine	CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1	4416.7	Standard polar	33892256
Bilastine	CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1	3262.9	Standard non polar	33892256
Bilastine	CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1	3710.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bilastine,1TMS,isomer #1	CCOCCN1C(C2CCN(CCC3=CC=C(C(C)(C)C(=O)O[Si](C)(C)C)C=C3)CC2)=NC2=CC=CC=C21	3613.6	Semi standard non polar	33892256
Bilastine,1TBDMS,isomer #1	CCOCCN1C(C2CCN(CCC3=CC=C(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC2)=NC2=CC=CC=C21	3793.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bilastine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 10V, Positive-QTOF	splash10-03xr-0001900000-24fa1a74b5226ff7c8c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 20V, Positive-QTOF	splash10-01bm-1437900000-ed03582bf3b0c452bda1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 40V, Positive-QTOF	splash10-0f6w-0749000000-fd0d8dfb1572733b69d2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 10V, Negative-QTOF	splash10-03di-0002900000-ba0adcf1dc395f8879b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 20V, Negative-QTOF	splash10-02fy-2039800000-a81b333cae77d027dabc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 40V, Negative-QTOF	splash10-0007-6395000000-c91521b64232da5f46aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 10V, Positive-QTOF	splash10-03di-0002900000-c25e4569514550544c3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 20V, Positive-QTOF	splash10-02mr-0009700000-ae68b4ca76e6dac7f2d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 40V, Positive-QTOF	splash10-0007-5529200000-600ea8468863f6ba176e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 10V, Negative-QTOF	splash10-03di-0001900000-d9d3358fa0f122df6fd5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 20V, Negative-QTOF	splash10-0w29-0004900000-f1d17b67454b97e77af7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bilastine 40V, Negative-QTOF	splash10-0ufs-0592000000-836c1f973bc6c59f7413	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Bilastine H1-Antihistamine Action		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11591

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

161234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bilastine

METLIN ID

Not Available

PubChem Compound

185460

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Church MK, Labeaga L: Bilastine: a new H1 -antihistamine with an optimal profile for updosing in urticaria. J Eur Acad Dermatol Venereol. 2017 Sep;31(9):1447-1452. doi: 10.1111/jdv.14305. Epub 2017 Jun 1. [PubMed:28467671 ]

Showing metabocard for Bilastine (HMDB0240232)

MOL for HMDB0240232 (Bilastine)

3D MOL for HMDB0240232 (Bilastine)

3D SDF for HMDB0240232 (Bilastine)

3D-SDF for HMDB0240232 (Bilastine)

PDB for HMDB0240232 (Bilastine)

3D PDB for HMDB0240232 (Bilastine)

SMILES for HMDB0240232 (Bilastine)

INCHI for HMDB0240232 (Bilastine)

Structure for HMDB0240232 (Bilastine)

3D Structure for HMDB0240232 (Bilastine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra