ID: ALA446716

Max Phase: Preclinical

Molecular Formula: C18H32O2

Molecular Weight: 280.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(CCCC1C2CCC(C2)C1(C)C)OC(C)=O

Standard InChI:  InChI=1S/C18H32O2/c1-5-7-16(20-13(2)19)8-6-9-17-14-10-11-15(12-14)18(17,3)4/h14-17H,5-12H2,1-4H3

Standard InChI Key:  KHMQKUPBKNZCAL-UHFFFAOYSA-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: 280.45

Molecular Weight (Monoisotopic): 280.2402

AlogP: 4.96

#Rotatable Bonds: 7

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

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: 4.93

CX LogD: 4.93

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: 2.39

References

1. Wang Z, Song J, Chen J, Song Z, Shang S, Jiang Z, Han Z..  (2008)  QSAR study of mosquito repellents from terpenoid with a six-member-ring.,  18  (9): [PMID:18424131] [10.1016/j.bmcl.2008.03.091]

2. Wang Z, Song J, Han Z, Jiang Z, Zheng W, Chen J, Song Z, Shang S..  (2008)  Quantitative structure-activity relationship of terpenoid aphid antifeedants.,  56  (23): [PMID:18991452] [10.1021/jf802324v]

Source

Source(1):

• Scientific Literature