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

General Information of Drug (ID: DR2016)
Drug Name
RTR-003632
Synonyms
Acetates; Acetic acid,phenyl ester; Phenyl acetate; Acetoxybenzene; Acetyl phenol; Acetylphenol; Fenylester kyseliny octove; IPBVNPXQWQGGJP-UHFFFAOYSA-N; PHENYL ACETATE; Phenol acetate; Phenyl acetate, 97%; Phenyl acetate, 99%; Phenyl ester of acetic acid; phenoxy ethan-1-one; (Acetyloxy)benzene; 122-79-2; 355G9R500Y; AI3-01972; Acetic acid phenyl ester; Acetic acid, phenyl ester; BRN 0636458; CHEBI:8082; EINECS 204-575-0; Fenylester kyseliny octove [Czech]; HSDB 2667; MFCD00008699; NSC 27795; PhOAc; UNII-355G9R500Y; acetic acid phenyl
Indication Brain cancer [ICD11: 2A00] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 136.15 Topological Polar Surface Area 26.3
Heavy Atom Count 10 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
31229
ChEBI ID
CHEBI:8082
CAS Number
122-79-2
Formula
C8H8O2
Canonical SMILES
CC(=O)OC1=CC=CC=C1
InChI
1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
IPBVNPXQWQGGJP-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Amcinonide M1 PDM007077
21980959
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
RTR-003632 M1 PDM007870
15470276
Oxidation - alpha-Hydroxylation of carbonyl group 1 Human
RTR-003632 M5 PDM007873
996
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
RTR-003632 M2 PDM007871 N. A. Conjugation - Alkyl-OH-glucuronidation 2 Human
RTR-003632 M3 PDM007872 N. A. Conjugation - Sulfation of primary alcohol 2 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Serum paraoxonase/arylesterase 1 (PON1) DME0169 Homo sapiens
PON1_HUMAN
3.1.1.2
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Serum paraoxonase/arylesterase 1 (PON1) DME0169 Km = 0.27 microM
PON1_HUMAN
[2]
References
1 ClinicalTrials.gov (NCT00003241) Phenylacetate in Treating Children With Recurrent or Progressive Brain Tumors.
2 Human serum paraoxonase (PON1) isozymes Q and R hydrolyze lactones and cyclic carbonate esters. Drug Metab Dispos. 2000 Nov;28(11):1335-42.

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