Details of the Drug

General Information of Drug (ID: DMHKZX1)

• 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
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 412.6
  Logarithm of the Partition Coefficient (xlogp); 6.7
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C27H42NO2+
  IUPAC Name: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
  Canonical SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
  InChI: SIYLLGKDQZGJHK-UHFFFAOYSA-N
  InChIKey: 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
• Cross-matching ID:
  PubChem CID: 2335
  ChEBI ID: CHEBI:94725
  CAS Number: 10172-60-8
  DrugBank ID: DB11125
  INTEDE ID: DR0195

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2D6 (CYP2D6)	DECB0K3	CP2D6_HUMAN	Substrate	[1]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[1]

References

• [1] 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.