ID: ALA2402881

Max Phase: Preclinical

Molecular Formula: C16H12O2

Molecular Weight: 236.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2ccccc2)COc2ccccc21

Standard InChI:  InChI=1S/C16H12O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h1-10H,11H2/b13-10-

Standard InChI Key:  TXRPREROCFYGHX-RAXLEYEMSA-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: 236.27

Molecular Weight (Monoisotopic): 236.0837

AlogP: 3.35

#Rotatable Bonds: 1

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: 3.37

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: 0.02

References

1. Kupcewicz B, Balcerowska-Czerniak G, Małecka M, Paneth P, Krajewska U, Rozalski M..  (2013)  Structure-cytotoxic activity relationship of 3-arylideneflavanone and chromanone (E,Z isomers) and 3-arylflavones.,  23  (14): [PMID:23756061] [10.1016/j.bmcl.2013.05.044]

Source

Source(1):

• Scientific Literature