Details of the Drug

General Information of Drug (ID: DM45NHF)

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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 136.15
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C8H8O2
IUPAC Name
phenyl acetate
Canonical SMILES
CC(=O)OC1=CC=CC=C1
InChI
IPBVNPXQWQGGJP-UHFFFAOYSA-N
InChIKey
1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
Cross-matching ID
PubChem CID
31229
ChEBI ID
CHEBI:8082
CAS Number
122-79-2
INTEDE ID
DR2016

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Serum paraoxonase/arylesterase 1 (PON1)
Main DME 		DESDN74 PON1_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cholinesterase (BCHE) OTOH3WQ9 CHLE_HUMAN Biotransformations [2]
Neurabin-1 (PPP1R9A) OTJL2TOC NEB1_HUMAN Biotransformations [3]
Serum paraoxonase/arylesterase 1 (PON1) OTD0Z2XO PON1_HUMAN Biotransformations [4]
Serum paraoxonase/arylesterase 2 (PON2) OT55NCTD PON2_HUMAN Biotransformations [3]
Serum paraoxonase/lactonase 3 (PON3) OT80W9TA PON3_HUMAN Biotransformations [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Human serum paraoxonase (PON1) isozymes Q and R hydrolyze lactones and cyclic carbonate esters. Drug Metab Dispos. 2000 Nov;28(11):1335-42.
2 Time-course of human cholinesterases-catalyzed competing substrate kinetics. Chem Biol Interact. 2019 Sep 1;310:108702. doi: 10.1016/j.cbi.2019.06.015. Epub 2019 Jun 24.
3 Effects of PON polymorphisms and haplotypes on molecular phenotype in Mexican-American mothers and children. Environ Mol Mutagen. 2011 Mar;52(2):105-16. doi: 10.1002/em.20567.
4 Polyethylene glycosylation prolongs the stability of recombinant human paraoxonase-1. Toxicol Lett. 2012 May 5;210(3):366-71. doi: 10.1016/j.toxlet.2012.02.019. Epub 2012 Mar 5.