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

General Information of Drug (ID: DR2634)
Drug Name
Clemastine fumarate
Synonyms
Clemanil; Clemastine (fumarate); Clemastine hydrogen fumarate; Contac 12 Hour Allergy; Fuluminol; Inbestan; Kinotomin; Agasten; Aloginan; Alphamin; Anhistan; CLEMASTINE FUMARATE; Lacretin; Lecasol; Maikohis; Mallermin-F; Marsthine; Masletine; Meclastine fumarate; Meclastine hydrogen fumarate; Mecloprodine; Piloral; Reconin; Tavegil; Tavegyl; Tavist; Tavist-1; Telgin-G; Trabest; Xolamin; 14976-57-9; 19259EGQ3D; C21H26ClNO.C4H4O4; CHEBI:3739; EINECS 239-055-2; HSDB 6507; UNII-19259EGQ3D
Indication Pulmonary oedema [ICD11: CB01] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 460 Topological Polar Surface Area 87.1
Heavy Atom Count 32 Rotatable Bond Count 8
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
5281069
ChEBI ID
CHEBI:3739
CAS Number
14976-57-9
Formula
C25H30ClNO5
Canonical SMILES
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C.C(=CC(=O)O)C(=O)O
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
InChIKey
PMGQWSIVQFOFOQ-YKVZVUFRSA-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 1 [3]
1-(4-Chlorophenyl)-1-phenyl-1,2-ethandiol DM006067
85573420
Oxidation - N-oxidation 2 [3]
1-Chloro-4-(1-phenylethenyl)-benzene DM006069
601316
Oxidation - N-demethylation 2 [3]
4-Chlorophenyl-phenyl methanone DM006071
8653
Oxidation - N-demethylation 2 [3]
-[1-(4-Chlorophenyl)ethenyl]-phenol DM006070 N. A. Oxidation - Hydrolyzationn 3 [3]
1-(4-Chlorophenyl)-hydroxy-phenylethanal DM006068
87161349
Oxidation - Oxidationn 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006532 Clemastine fumarate 4-Chloro-(a-methyl-a-phenyl) benzenemethanol Unclear Unclear [3]
MR006533 4-Chloro-(a-methyl-a-phenyl) benzenemethanol 1-(4-Chlorophenyl)-1-phenyl-1,2-ethandiol Oxidation - N-oxidation Unclear [3]
MR006535 4-Chloro-(a-methyl-a-phenyl) benzenemethanol 1-Chloro-4-(1-phenylethenyl)-benzene Oxidation - N-demethylation Unclear [3]
MR006537 4-Chloro-(a-methyl-a-phenyl) benzenemethanol 4-Chlorophenyl-phenyl methanone Oxidation - N-demethylation Unclear [3]
MR006534 1-(4-Chlorophenyl)-1-phenyl-1,2-ethandiol 1-(4-Chlorophenyl)-hydroxy-phenylethanal Oxidation - Oxidationn Unclear [3]
MR006536 1-Chloro-4-(1-phenylethenyl)-benzene -[1-(4-Chlorophenyl)ethenyl]-phenol Oxidation - Hydrolyzationn Unclear [3]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1251 Bacteroides fragilis Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1254 Bacteroides thetaiotaomicron Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1256 Bacteroides sartorii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1265 Escherichia coli Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1363 Bacteroides cellulosilyticus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1364 Bacteroides coprophilus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1365 Bacteroides dorei Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1366 Bacteroides eggerthii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1377 Bacteroides pectinophilus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1379 Bacteroides stercoris Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1384 Bacteroides vulgatus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1385 Bacteroides xylanisolvens Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1393 Blautia hansenii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1402 Clostridium botulinum Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1431 Holdemanella biformis Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1444 Odoribacter splanchnicus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1445 Parabacteroides distasonis Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1449 Prevotella copri Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1453 Providencia rettgeri Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1456 Roseburia intestinalis Not Available Not Available [2]
⏷ Show the Full List of 20  DME(s)
References
1 Clemastine fumarate was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.
3 Identification of urinary metabolites of clemastine after oral administration to man

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