ID: ALA14227

Max Phase: Phase

Molecular Formula: C4H8O2

Molecular Weight: 88.11

Molecule Type: Small molecule

Representations

Synonyms (9): Butanoic acid | Butyrate | Butyric acid | Butyricum acidum | N-butanoic acid | N-butyric acid | Normal butyric acid | FEMA NO. 2221 | NSC-8415
Synonyms from Alternative Forms(9):

Canonical SMILES:  CCCC(=O)O

Standard InChI:  InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

Standard InChI Key:  FERIUCNNQQJTOY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 88.11

Molecular Weight (Monoisotopic): 88.0524

AlogP: 0.87

#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: 4.91

CX Basic pKa:

CX LogP: 0.92

CX LogD: -1.53

Aromatic Rings: 0

Heavy Atoms: 6

QED Weighted: 0.54

Np Likeness Score: 0.48

References

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Source

Source(8):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• TP-search Transporter Database
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6