ID: ALA2272493

Max Phase: Preclinical

Molecular Formula: C21H16O3

Molecular Weight: 316.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H16O3/c22-18-12-10-17(11-13-18)20-21(24-20)19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,20-22H/t20-,21-/m1/s1

Standard InChI Key:  JEPBITHRNBSMDI-NHCUHLMSSA-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: 316.36

Molecular Weight (Monoisotopic): 316.1099

AlogP: 4.38

#Rotatable Bonds: 4

Polar Surface Area: 49.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.47

CX Basic pKa:

CX LogP: 4.53

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: 0.30

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