ID: ALA2252104

Max Phase: Preclinical

Molecular Formula: C13H16O2

Molecular Weight: 204.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)/C=C/c1ccc(C(C)C)cc1

Standard InChI:  InChI=1S/C13H16O2/c1-10(2)12-7-4-11(5-8-12)6-9-13(14)15-3/h4-10H,1-3H3/b9-6+

Standard InChI Key:  LEXDXRCVVQYSIJ-RMKNXTFCSA-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: 204.27

Molecular Weight (Monoisotopic): 204.1150

AlogP: 3.00

#Rotatable Bonds: 3

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: 3.76

CX LogD: 3.76

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: 0.22

References

1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A..  (2007)  Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach.,  55  (23): [PMID:17927202] [10.1021/jf070014p]

2. ZHU J, ZHU H, KOBAMOTO N, YASUDA M, TAWATA S.  (2000)  Fungitoxic and Phytotoxic Activities of Cinnamic Acid Esters and Amides,  25  (3): [10.1584/jpestics.25.263]

Source

Source(1):

• Scientific Literature