ID: ALA2402886

Max Phase: Preclinical

Molecular Formula: C16H12O3

Molecular Weight: 252.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(Cc2cccc(O)c2)coc2ccccc12

Standard InChI:  InChI=1S/C16H12O3/c17-13-5-3-4-11(9-13)8-12-10-19-15-7-2-1-6-14(15)16(12)18/h1-7,9-10,17H,8H2

Standard InChI Key:  RNZAJMBZBCMQJG-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: 252.27

Molecular Weight (Monoisotopic): 252.0786

AlogP: 3.09

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.45

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: 0.51

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