Levocabastine hydrochlorideProduct ingredient for Levocabastine

Name
Levocabastine hydrochloride
Drug Entry
Levocabastine

Levocabastine is a selective second-generation H1-receptor antagonist used for allergic conjunctivitis. Levocabastine was discovered at Janssen Pharmaceutica in 1979.

Accession Number
DBSALT001442
Structure
Synonyms
Levocabastine HCl
External IDs
R 50,547 / R-50547
UNII
124XMA6YEI
CAS Number
79547-78-7
Weight
Average: 456.99
Monoisotopic: 456.1979841
Chemical Formula
C26H30ClFN2O2
InChI Key
OICFWWJHIMKBCD-VALQNVSPSA-N
InChI
InChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23-,25-,26-;/m1./s1
IUPAC Name
(3S,4R)-3-methyl-4-phenyl-1-[(1s,4s)-4-cyano-4-(4-fluorophenyl)cyclohexyl]piperidine-4-carboxylic acid hydrochloride
SMILES
Cl.C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
ChemSpider
10482030
ChEBI
31777
ChEMBL
CHEMBL1237102
Wikipedia
Levocabastine
Predicted Properties
PropertyValueSource
Water Solubility0.00347 mg/mLALOGPS
logP4.56ALOGPS
logP2.5Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.71Chemaxon
pKa (Strongest Basic)10.32Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area64.33 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity118.48 m3·mol-1Chemaxon
Polarizability45.58 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon