Phenyl-acetic acid

ID: ALA1044

Chembl Id: CHEMBL1044

Cas Number: 103-82-2

PubChem CID: 999

Product Number: P485686

Max Phase: Preclinical

Molecular Formula: C8H8O2

Molecular Weight: 136.15

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Buphenyl | PHENYLACETIC ACID|2-Phenylacetic acid|Benzeneacetic acid|103-82-2|Phenylethanoic acid|alpha-Toluic acid|Acetic acid, phenyl-|Benzenacetic acid|phenylacetate|Benzylformic acid|Phenyllacetic acid|Benzylcarboxylic acid|Kyselina fenyloctova|Phenylacetic acid (natural)|omega-Phenylacetic acid|FEMA No. 2878|PHENYL ACETIC ACID|.alpha.-Toluic acid|Kyselina fenyloctova [Czech]|NSC 125718|CHEBI:30745|BRN 1099647|HSDB 5010|.omega.-Phenylacetic acid|AI3-08920|EINECS 203-148-6|UNII-ER5I1W795A|ER5IShow More⌵

Canonical SMILES:  O=C(O)Cc1ccccc1

Standard InChI:  InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

Standard InChI Key:  WLJVXDMOQOGPHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1044

   PHENYLACETIC ACID

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 136.15

Molecular Weight (Monoisotopic): 136.0524

AlogP: 1.31

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.55

CX Basic pKa:

CX LogP: 1.61

CX LogD: -1.16

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.67

Np Likeness Score: -0.16

References

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Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• Curated Drug Metabolism Pathways
• Patent Bioactivity Data
• IMI-CARE SARS-CoV-2 Data