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

General Information of Drug (ID: DR1276)
Drug Name
ENT-1814
Synonyms
Acide carbolique; Benzene, hydroxy-; Phenol; Benzenol; Campho-Phenique Gel; Carbolic oil; Carbolsaure; Carbolsaure [German]; Fenolo; Fenolo [Italian]; Fenosmolin; Fenosmoline; Hydroxybenzene; Liquid phenol; Monohydroxybenzene; Monophenol; Oxybenzene; Paoscle; Phenic; Phenic acid; Phenol alcohol; Phenol, liquefied; Phenol, pure; Phenole; Phenole [German]; Phenosmolin; Phenyl alcohol; Phenyl hydrate; Phenyl hydroxide; Phenylic acid; Phenylic alcohol; Rcra waste number U188; carbolic acid; phenol; 108-95-2; Fenol; Izal; NCI-C50124; PhOH
Indication Bell palsy [ICD11: 8B88] Phase 2/3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 94.11 Topological Polar Surface Area 20.2
Heavy Atom Count 7 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
996
ChEBI ID
CHEBI:15882
CAS Number
108-95-2
TTD Drug ID
D0L6HN
Formula
C6H6O
Canonical SMILES
C1=CC(=C(C=C1Cl)C(C2=C(C=CC(=C2)Cl)O)C(Cl)(Cl)Cl)O
InChI
1S/C14H9Cl5O2/c15-7-1-3-11(20)9(5-7)13(14(17,18)19)10-6-8(16)2-4-12(10)21/h1-6,13,20-21H
InChIKey
ISWSIDIOOBJBQZ-UHFFFAOYSA-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
Hydroquinone DM005670
785
Oxidation - Aromatic hydroxylation 1 [3]
Phenyl glucuronide DM005673
87235
Conjugation - Conjugation 1 [3]
Quinol glucuronide DM005672
115166
Conjugation - Conjugation 2 [3]
Quinol sulfate DM005671
161220
Conjugation - Conjugation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006051 ENT-1814 Hydroquinone Oxidation - Aromatic hydroxylation CYP2E1 ... [3]
MR006054 ENT-1814 Phenyl glucuronide Conjugation - Conjugation UGT1A1 [3]
MR006052 Hydroquinone Quinol sulfate Conjugation - Conjugation SULT [3]
MR006053 Hydroquinone Quinol glucuronide Conjugation - Conjugation UGT1A1 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
Cytochrome P450 2F1 (CYP2F1) DME0016 Homo sapiens
CP2F1_HUMAN
1.14.14.1
[3]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[4]
References
1 ClinicalTrials.gov (NCT03508440) Intratympanic Steroid for Bell's Palsy.
2 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
3 Cytochrome P450 isozymes involved in the metabolism of phenol, a benzene metabolite. Toxicol Lett. 2001 Dec 15;125(1-3):117-23.
4 Identification of aspartic acid and histidine residues mediating the reaction mechanism and the substrate specificity of the human UDP-glucuronosyltransferases 1A. J Biol Chem. 2007 Dec 14;282(50):36514-24.

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