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
Acute hyperammonaemia	5C50.A	Approved	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

136.15

Topological Polar Surface Area (xlogp)

1.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Metabolism: The drug is metabolized via the liver [2]
Vd: The volume of distribution (Vd) of drug is 19.2 +/- 3.3 L [3]

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: ChEBI:30745
CAS Number: 103-82-2
DrugBank ID: DB09269
VARIDT ID: DR00333

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	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Phenylacetic acid was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019)
2	FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
3	An FDA phase I clinical trial of quinacrine sterilization (QS). Int J Gynaecol Obstet. 2003 Oct;83 Suppl 2:S45-9.
4	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.