ID: ALA2229585

Max Phase: Preclinical

Molecular Formula: C9H16O2

Molecular Weight: 156.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCOC(=O)CCCCC

Standard InChI:  InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3

Standard InChI Key:  RCSBILYQLVXLJG-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: 156.22

Molecular Weight (Monoisotopic): 156.1150

AlogP: 2.30

#Rotatable Bonds: 6

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.33

Np Likeness Score: 0.32

References

1. Escribà M, Barbut M, Eras J, Canela R, Avilla J, Balcells M..  (2009)  Synthesis of allyl esters of fatty acids and their ovicidal effect on Cydia pomonella (L.).,  57  (11): [PMID:19489625] [10.1021/jf900097j]

2. Giner M, Avilla J, De Zutter N, Ameye M, Balcells M, Smagghe G..  (2013)  Insecticidal and repellent action of allyl esters against Acyrthosiphon pisum (Hemiptera: Aphididae) and Tribolium castaneum (Coleoptera: Tenebrionidae),  47  [10.1016/j.indcrop.2013.02.019]

Source

Source(1):

• Scientific Literature