ID: ALA256525

Max Phase: Preclinical

Molecular Formula: C11H18O3

Molecular Weight: 198.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CCC(C(C)(C)O)CC1OC=O

Standard InChI:  InChI=1S/C11H18O3/c1-8-4-5-9(11(2,3)13)6-10(8)14-7-12/h4,7,9-10,13H,5-6H2,1-3H3

Standard InChI Key:  VMMLHOOTMCJRIT-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: 198.26

Molecular Weight (Monoisotopic): 198.1256

AlogP: 1.66

#Rotatable Bonds: 3

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: 1.34

CX LogD: 1.34

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.55

Np Likeness Score: 2.28

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