ID: ALA256763

Max Phase: Preclinical

Molecular Formula: C13H22O2

Molecular Weight: 210.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCCC1C2CCC(C2)C1(C)C

Standard InChI:  InChI=1S/C13H22O2/c1-9(14)15-7-6-12-10-4-5-11(8-10)13(12,2)3/h10-12H,4-8H2,1-3H3

Standard InChI Key:  PTSRRNQCSHSVHW-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: 210.32

Molecular Weight (Monoisotopic): 210.1620

AlogP: 3.01

#Rotatable Bonds: 3

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: 2.66

CX LogD: 2.66

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.67

Np Likeness Score: 2.02

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