Clemastine fumarateProduct ingredient forClemastine
- 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
-
Structure for Clemastine fumarate (DBSALT000901)
- 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
- External Links
-
- PubChem Compound
- 5281069
- ChemSpider
- 4444526
- ChEBI
- 3739
- ChEMBL
- CHEMBL1200795
- Wikipedia
- Clemastine
- Predicted Properties
-
Property Value Source Water Solubility 0.000405 mg/mL ALOGPS logP 5.29 ALOGPS logP 4.92 Chemaxon logS -5.9 ALOGPS pKa (Strongest Basic) 9.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 12.47 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 101.65 m3·mol-1 Chemaxon Polarizability 38.93 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon 医学博士DR-like Rule Yes Chemaxon
