Details of the Drug

General Information of Drug (ID: DMM75WZ)

Drug Name
Chloroxylenol
Synonyms
Benzytol; Chloro-xylenol; Chloroxylenolum; Chlorxylenolum; Clorossilenolo; Cloroxilenol; Desson; Dettol; Dettol, liquid antiseptic; Espadol; Husept Extra; Nipacide MX; Ottasept; Ottasept Extra; Parametaxylenol; Phenol, 4-chloro-3,5-dimethyl-; RBA 777; Septiderm-Hydrochloride; Willenol V; chloroxylenol; p-Chloro-3,5-xylenol; p-Chloro-m-xylenol; parachlorometaxylenol; 2-Chloro-5-hydroxy-m-xylene; 2-Chloro-m-xylenol; 3,5-Dimethyl-4-chlorophenol; 4-Chloro-3,5-dimethylphenol; 4-Chloro-3,5-xylenol; 4-Chloro-m-xylenol; 88-04-0; PCMX
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 156.61
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
ADMET Property
Clearance
The clearance of drug is 13.76 L/h [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 10 hours (in healthy adults) [2]
Metabolism
The drug is metabolized via the kidney [2]
Vd
The volume of distribution (Vd) of drug is 22.45 L [3]
Chemical Identifiers
Formula
C8H9ClO
IUPAC Name
4-chloro-3,5-dimethylphenol
Canonical SMILES
CC1=CC(=CC(=C1Cl)C)O
InChI
OSDLLIBGSJNGJE-UHFFFAOYSA-N
InChIKey
1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
Cross-matching ID
PubChem CID
2723
ChEBI ID
CHEBI:34393
CAS Number
88-04-0
DrugBank ID
DB11121
INTEDE ID
DR0302

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2E1 (CYP2E1) DEVDYN7 CP2E1_HUMAN Substrate [4]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [4]
Cytochrome P450 2A6 (CYP2A6) DEJVYAZ CP2A6_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Sodium channel protein type 4 subunit alpha (SCN4A) OT0MYDHC SCN4A_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Zondek B, Shapiro B: Fate of halogenated phenols in the organism. Biochem J. 1943;37(5):592-5.
2 Electronic Medicines Compendium: Dettol (Chloroxylenol) Antiseptic Cream Monograph
3 Exponent FDA Consumer Antispetics Rule: FDA Request for Data on Safety and Efficacy of Chloroxylenol
4 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
5 Phenol derivatives accelerate inactivation kinetics in one inactivation-deficient mutant human skeletal muscle Na(+) channel. Eur J Pharmacol. 2001 Mar 23;416(1-2):11-8. doi: 10.1016/s0014-2999(01)00857-3.