Clemastine fumarateProduct ingredient for Clemastine

Name
Clemastine fumarate
Drug Entry
Clemastine

An ethanolamine-derivative, first generation histamine H1 antagonist used in hay fever, rhinitis, allergic skin conditions, and pruritus. It causes drowsiness.

Accession Number
DBSALT000901
Structure
Synonyms
Clemastine hydrogen fumarate
UNII
19259EGQ3D
CAS Number
14976-57-9
Weight
Average: 459.97
Monoisotopic: 459.1812508
Chemical Formula
C25H30ClNO5
InChI Key
PMGQWSIVQFOFOQ-YKVZVUFRSA-N
InChI
InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1
IUPAC Name
(2E)-but-2-enedioic acid; (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
SMILES
[H]\C(=C(\[H])C(O)=O)C(O)=O.[H][C@]1(CCO[C@](C)(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)CCCN1C
PubChem Compound
5281069
ChemSpider
4444526
ChEBI
3739
ChEMBL
CHEMBL1200795
Wikipedia
Clemastine
Predicted Properties
PropertyValueSource
Water Solubility0.000405 mg/mLALOGPS
logP5.29ALOGPS
logP4.92Chemaxon
logS-5.9ALOGPS
pKa (Strongest Basic)9.55Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.47 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity101.65 m3·mol-1Chemaxon
Polarizability38.93 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon