ID: ALA437978

Max Phase: Preclinical

Molecular Formula: C12H20O3

Molecular Weight: 212.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC1CC(C(C)(C)O)CC=C1C

Standard InChI:  InChI=1S/C12H20O3/c1-8-5-6-10(12(3,4)14)7-11(8)15-9(2)13/h5,10-11,14H,6-7H2,1-4H3

Standard InChI Key:  DVQXSZLFASOBJB-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: 212.29

Molecular Weight (Monoisotopic): 212.1412

AlogP: 2.05

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: 2.51

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