Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5071)
Drug Name
Clemastine
Synonyms
Clemastina; Clemastinum; Meclastin; Meclastine; Mecloprodin; Tavegyl; Tavist; CLEMASTINE FUMARATE; HS 592; Clemastina [INN-Spanish]; Clemastine [USAN:BAN]; Clemastinum [INN-Latin]; HS-592; Tavegyl (TN); Tavist (TN); Tavist (*Fumarate*); (+)-(2R)-2-(2-(((R)-p-Chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine; (+)-(2R)-2-[2-[[(R)-p-Chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine; (2R)-2-(2-{[(1R)-1-(4-chlorophenyl)-1-phenylethyl]oxy}ethyl)-1-methylpyrrolidine; (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine; (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine; 2(R)-[2-[(1R)-(4-Chlorophenyl)-1-phenyl-ethoxy]ethyl-1-methylpyrrolidine; 2-(2-(4-Chlor-alpha-methylbenzhydryloxy)ethyl)-1-methylpyrrolidin
Indication Allergic rhinitis [ICD11: CA08] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 343.9 Topological Polar Surface Area 12.5
Heavy Atom Count 24 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
26987
ChEBI ID
CHEBI:3738
CAS Number
15686-51-8
TTD Drug ID
D0C5XC
Formula
C21H26ClNO
Canonical SMILES
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C
InChI
InChI=1S/C21H26ClNO/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/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
InChIKey
YNNUSGIPVFPVBX-NHCUHLMSSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
4-Chloro-(a-methyl-a-phenyl) benzenemethanol DM006066
14189996
Unclear - Unclear 1 [2]
1-(4-Chlorophenyl)-1-phenyl-1,2-ethandiol DM006067
85573420
Unclear - Unclear 2 [2]
1-Chloro-4-(1-phenylethenyl)-benzene DM006069
601316
Unclear - Unclear 2 [2]
4-Chlorophenyl-phenyl methanone DM006071
8653
Unclear - Unclear 2 [2]
1-(4-Chlorophenyl)-hydroxy-phenylethanal DM006068
87161349
Unclear - Unclear 3 [2]
Clemastine Metabolite M4,M5 DM018579 N. A. Unclear - Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013157 Clemastine Clemastine Metabolite M3 Unclear - Unclear . [2]
MR013158 Clemastine Metabolite M3 Clemastine Metabolite M6 Unclear - Unclear . [2]
MR013160 Clemastine Metabolite M3 Clemastine Metabolite M1 Unclear - Unclear . [2]
MR013162 Clemastine Metabolite M3 Clemastine Metabolite M2 Unclear - Unclear . [2]
MR013161 Clemastine Metabolite M1 Clemastine Metabolite M4,M5 Unclear - Unclear . [2]
MR013159 Clemastine Metabolite M6 Clemastine Metabolite M7 Unclear - Unclear . [2]
⏷ Show the Full List of 6 MR(s)
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6063).
2 Identification of urinary metabolites of clemastine after oral administration to man

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