(2E)-1-(3-Hydroxyfuran-2-yl)-3-phenylprop-2-en-1-one

ID: ALA2286459

Chembl Id: CHEMBL2286459

PubChem CID: 46944623

Max Phase: Preclinical

Molecular Formula: C13H10O3

Molecular Weight: 214.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)c1occc1O

Standard InChI:  InChI=1S/C13H10O3/c14-11(13-12(15)8-9-16-13)7-6-10-4-2-1-3-5-10/h1-9,15H/b7-6+

Standard InChI Key:  INKCLTCYUQJTCE-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA2286459

   (E)-1-(3-hydroxyfuran-2-yl)-3-phenylprop-2-en-1-one

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

Calculated Properties

Molecular Weight: 214.22

Molecular Weight (Monoisotopic): 214.0630

AlogP: 2.88

#Rotatable Bonds: 3

Polar Surface Area: 50.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.16

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.63

Np Likeness Score: 0.20

References

1. Deng Y, He Y, Zhan T, Huang Q..  (2010)  Novel 2'-hydroxylfurylchalcones: synthesis and biological activity.,  345  (13): [PMID:20619399] [10.1016/j.carres.2010.05.017]

Source

Source(1):

• Scientific Literature