ID: ALA255477

Max Phase: Preclinical

Molecular Formula: C14H22O2

Molecular Weight: 222.33

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H22O2/c1-4-14(15)16-10-9-12-5-7-13(8-6-12)11(2)3/h5,13H,2,4,6-10H2,1,3H3

Standard InChI Key:  FHCSIKMFBWKCRC-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: 222.33

Molecular Weight (Monoisotopic): 222.1620

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 26.30

Molecular Species:

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: 3.37

CX LogD: 3.37

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.52

Np Likeness Score: 1.14

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