ID: ALA2013138

Max Phase: Preclinical

Molecular Formula: C16H12F2O2

Molecular Weight: 274.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1

Standard InChI:  InChI=1S/C16H12F2O2/c1-20-12-7-5-11(6-8-12)16(19)10-9-13-14(17)3-2-4-15(13)18/h2-10H,1H3/b10-9+

Standard InChI Key:  VOKHWXOGLWFVJX-MDZDMXLPSA-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: 274.27

Molecular Weight (Monoisotopic): 274.0805

AlogP: 3.87

#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: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -0.71

References

1. Wu J, Li J, Cai Y, Pan Y, Ye F, Zhang Y, Zhao Y, Yang S, Li X, Liang G..  (2011)  Evaluation and discovery of novel synthetic chalcone derivatives as anti-inflammatory agents.,  54  (23): [PMID:21988173] [10.1021/jm200946h]

Source

Source(1):

• Scientific Literature