biphenyl-4-yl((2S,3R)-3-phenyloxiran-2-yl)methanone

ID: ALA2272486

Chembl Id: CHEMBL2272486

PubChem CID: 76319821

Max Phase: Preclinical

Molecular Formula: C21H16O2

Molecular Weight: 300.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2ccccc2)cc1)[C@H]1O[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C21H16O2/c22-19(21-20(23-21)18-9-5-2-6-10-18)17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1-14,20-21H/t20-,21-/m1/s1

Standard InChI Key:  YCFFVRPHPWIPTD-NHCUHLMSSA-N

Alternative Forms

1. Parent:

   

   ALA2272486

   [(2S,3R)-3-phenyloxiran-2-yl]-(4-phenylphenyl)methanone

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: 300.36

Molecular Weight (Monoisotopic): 300.1150

AlogP: 4.68

#Rotatable Bonds: 4

Polar Surface Area: 29.60

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: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: 0.07

References

1. Thirunarayanan G, Vanangamudi G.  (2011)  Synthesis, spectral studies, antimicrobial and insect antifeedant potent keto oxiranes,  [10.1016/j.arabjc.2011.03.020]

Source

Source(1):

• Scientific Literature