ID: ALA14184

Max Phase: Preclinical

Molecular Formula: C6H12O2

Molecular Weight: 116.16

Molecule Type: Small molecule

Representations

Synonyms (1): Caproic acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCC(=O)O

Standard InChI:  InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

Standard InChI Key:  FUZZWVXGSFPDMH-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: 116.16

Molecular Weight (Monoisotopic): 116.0837

AlogP: 1.65

#Rotatable Bonds: 4

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: 5.09

CX Basic pKa:

CX LogP: 1.81

CX LogD: -0.48

Aromatic Rings: 0

Heavy Atoms: 8

QED Weighted: 0.57

Np Likeness Score: 0.73

References

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16. PubChem BioAssay data set, 

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Source

Source(2):

• Scientific Literature
• PubChem BioAssays