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

General Information of Drug (ID: DR0195)
Drug Name
Benzethonium
Synonyms
Benzethonii chloridum [INN-Latin]; Benzetonio cloruro [DCIT]; Formula 144; Inactisol; Phemerol; Phemersol chloride; Sanizol; Antiseptol (quarternary compound); Solamin; benzethonium; 10172-60-8; 1VU15B70BP; 498-77-1; BZT (VAN); CCRIS 4748; CHEMBL221753; Caswell No. 614B; Chlorure de benzethonium [INN-French]; Cloruro de benzetonio [INN-Spanish]; EINECS 204-479-9; HSDB 567; NCI-C61494; NSC 20200; NSC20200; UNII-1VU15B70BP; benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium
Indication Methicillin-resistant staphylococcus infection [ICD11: 1D01] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 412.6 Topological Polar Surface Area 18.5
Heavy Atom Count 30 Rotatable Bond Count 12
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
2335
ChEBI ID
CHEBI:94725
CAS Number
10172-60-8
Formula
C27H42NO2+
Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
InChI
1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
InChIKey
SIYLLGKDQZGJHK-UHFFFAOYSA-N
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 National Center for Advancing Translational Science-Inxight: drug (1VU15B70BP)
2 Transport, metabolism, and in vivo population pharmacokinetics of the chloro benztropine analogs, a class of compounds extensively evaluated in animal models of drug abuse. J Pharmacol Exp Ther. 2007 Jan;320(1):344-53.

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