Details of the Drug

General Information of Drug (ID: DMQ95GE)

Drug Name
Phenylacetic acid
Synonyms
.alpha.-Toluic acid; .omega.-Phenylacetic acid; 2-Phenylacetic acid; Acetic acid, phenyl-; Benzenacetic acid; Benzeneacetic acid; Benzylcarboxylic acid; Benzylformic acid; Kyselina fenyloctova; Kyselina fenyloctova [Czech]; PHENYL ACETIC ACID; PHENYL-ACETIC ACID; PHENYLACETIC ACID; Phenylacetic acid (natural); Phenylethanoic acid; Phenyllacetic acid; alpha-Toluic acid; omega-Phenylacetic acid; phenylacetate
Indication
Disease Entry ICD 11 Status REF
Hepatic encephalopathy DB99.5 Approved [1]
Ornithine transcarbamylase deficiency 5C50.AY Approved [2]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 136.15
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Metabolism
The drug is metabolized via the liver []
Vd
The volume of distribution (Vd) of drug is 19.2 +/- 3.3 L []
Chemical Identifiers
Formula
C8H8O2
IUPAC Name
2-phenylacetic acid
Canonical SMILES
C1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey
WLJVXDMOQOGPHL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
999
ChEBI ID
CHEMBL1044
CAS Number
103-82-2
UNII
ER5I1W795A
DrugBank ID
DB09269
VARIDT ID
DR00333
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Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Monocarboxylate transporter 3 (SLC16A8) DT39AOM MOT3_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Exposures of Phenylacetic Acid and Phenylacetylglutamine Across Different Subpopulations and Correlation with Adverse Events. Clin Pharmacokinet. 2021 Dec;60(12):1557-1567.
2 Glycerol Phenylbutyrate (Ravicti). Ottawa (ON): Canadian Agency for Drugs and Technologies in Health; 2017 Apr.
3 Immunohistochemical and functional characterization of peptide, organic cation, neutral and basic amino acid, and monocarboxylate drug transporters in human ocular tissues. Drug Metab Dispos. 2013 Feb;41(2):466-74.