ID: ALA2272489

Max Phase: Preclinical

Molecular Formula: C21H15BrO2

Molecular Weight: 379.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(-c2ccccc2)cc1)[C@H]1O[C@@H]1c1cccc(Br)c1

Standard InChI:  InChI=1S/C21H15BrO2/c22-18-8-4-7-17(13-18)20-21(24-20)19(23)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20-21H/t20-,21-/m1/s1

Standard InChI Key:  QDIDYWPMYXWYNL-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: 379.25

Molecular Weight (Monoisotopic): 378.0255

AlogP: 5.44

#Rotatable Bonds: 4

Polar Surface Area: 29.60

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: -0.16

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