ID: ALA2252107

Max Phase: Preclinical

Molecular Formula: C12H14O2

Molecular Weight: 190.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)/C=C/c1ccccc1

Standard InChI:  InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

Standard InChI Key:  RGACABDFLVLVCT-CMDGGOBGSA-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: 190.24

Molecular Weight (Monoisotopic): 190.0994

AlogP: 2.65

#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: 3.29

CX LogD: 3.29

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.54

Np Likeness Score: 0.16

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]

3. Sharma UK, Sood S, Sharma N, Rahi P, Kumar R, Sinha AK, Gulati A.  (2013)  Synthesis and SAR investigation of natural phenylpropene-derived methoxylated cinnamaldehydes and their novel Schiff bases as potent antimicrobial and antioxidant agents,  22  (11): [10.1007/s00044-013-0484-9]

Source

Source(1):

• Scientific Literature