ID: ALA2253146

Max Phase: Preclinical

Molecular Formula: C18H30O3

Molecular Weight: 294.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(=O)/C=C\C=C\CCCCCCCC(=O)O

Standard InChI:  InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12-

Standard InChI Key:  JHXAZBBVQSRKJR-QNQPVOBRSA-N

Molecule Features

Natural Product: No

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: 294.44

Molecular Weight (Monoisotopic): 294.2195

AlogP: 5.06

#Rotatable Bonds: 14

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.99

CX Basic pKa:

CX LogP: 5.60

CX LogD: 3.22

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.28

Np Likeness Score: 1.50

References

1. Cantrell CL, Case BP, Mena EE, Kniffin TM, Duke SO, Wedge DE..  (2008)  Isolation and identification of antifungal fatty acids from the basidiomycete Gomphus floccosus.,  56  (13): [PMID:18557621] [10.1021/jf8008662]

Source

Source(1):

• Scientific Literature