ID: ALA1077289

Max Phase: Preclinical

Molecular Formula: C17H32O

Molecular Weight: 252.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCC/C=C/C(C)=O

Standard InChI:  InChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h15-16H,3-14H2,1-2H3/b16-15+

Standard InChI Key:  QABMZKHISPGULD-FOCLMDBBSA-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: 252.44

Molecular Weight (Monoisotopic): 252.2453

AlogP: 5.83

#Rotatable Bonds: 13

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.58

CX LogD: 6.58

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.30

Np Likeness Score: 1.05

References

1. Wood WF, Kubo A, Shaffer TB..  (2010)  Antimicrobial activity of long-chain (E)-3-alken-2-ones.,  20  (6): [PMID:20185306] [10.1016/j.bmcl.2010.02.016]

Source

Source(1):

• Scientific Literature