ID: ALA1995395

Max Phase: Preclinical

Molecular Formula: C13H24O

Molecular Weight: 196.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC/C=C/C=O

Standard InChI:  InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+

Standard InChI Key:  VMUNAKQXJLHODT-VAWYXSNFSA-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: 196.33

Molecular Weight (Monoisotopic): 196.1827

AlogP: 4.27

#Rotatable Bonds: 10

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.29

Np Likeness Score: 1.59

References

1. PubChem BioAssay data set, 

2. Seo SM, Kim J, Kim E, Park HM, Kim YJ, Park IK..  (2010)  Structure-activity relationship of aliphatic compounds for nematicidal activity against pine wood nematode (Bursaphelenchus xylophilus).,  58  (3): [PMID:20055406] [10.1021/jf902575f]

3. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H..  (2020)  Current advances in Vibrio harveyi quorum sensing as drug discovery targets.,  207  [PMID:32871343] [10.1016/j.ejmech.2020.112741]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays