ID: ALA255277

Max Phase: Preclinical

Molecular Formula: C13H20O2

Molecular Weight: 208.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)C1CC=C(CCOC(C)=O)CC1

Standard InChI:  InChI=1S/C13H20O2/c1-10(2)13-6-4-12(5-7-13)8-9-15-11(3)14/h4,13H,1,5-9H2,2-3H3

Standard InChI Key:  FGVBYIFVNDDCNG-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: 208.30

Molecular Weight (Monoisotopic): 208.1463

AlogP: 3.24

#Rotatable Bonds: 4

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: 2.67

CX LogD: 2.67

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.52

Np Likeness Score: 1.43

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