471
  Mrv0541 02231214422D          

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M  END
> <DATABASE_ID>
DB00471

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1

> <INCHI_KEY>
UCHDWCPVSPXUMX-TZIWLTJVSA-N

> <FORMULA>
C35H36ClNO3S

> <MOLECULAR_WEIGHT>
586.183

> <EXACT_MASS>
585.21044242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974995125423266

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36450362769543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-({[(1R)-1-{3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
8.493533064849995

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.603668525945848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.40060890783993

> <JCHEM_PKA_STRONGEST_BASIC>
3.1215483614005577

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
169.50389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00471

> <SECONDARY_ACCESSION_NUMBERS>
APRD00434

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Montelukast

> <SYNONYMS>
(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid; 1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid; Montelukast; Montélukast; Montelukastum

> <PRODUCTS>
Accel-montelukast Sodium Tablets; Ach-montelukast; Ag-montelukast; Apo-montelukast; Apo-montelukast Sodium; Apo-montelukast Sodium Chewable; Auro-montelukast; Auro-montelukast Chewable Tablet; Bio-montelukast; Dom-montelukast; Dom-montelukast Fc; Ipg-montelukast; Jamp Montelukast Chewable Tablets; Jamp-montelukast; M-montelukast; Mar-montelukast; Mint-montelukast; Montelukast; Montelukast Sodium; Montelukast sodium; Montelukast sodium chewable; Mylan-montelukast; Nat-montelukast; Nra-montelukast; Ntp-montelukast; PMS-montelukast; PMS-montelukast Fc; Pendo-montelukast; Pendo-montelukast Fc; Priva-montelukast; Q-montelukast; Ran-montelukast; Ratio-montelukast; Riva-montelukast; Riva-montelukast Fc; Sandoz Montelukast; Singulair; Taro-montelukast; Teva-montelukast; Uni-montelukast; Van-montelukast

> <INTERNATIONAL_BRANDS>
Lukotas; Molly; Monocast; Monteflo; Montelo-10; Montene; Respaire; Surfair; Telumantes; Ventek; Ventilar; Xalar; Zespira

> <SALTS>
Montelukast sodium

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