ID: ALA2272494

Max Phase: Preclinical

Molecular Formula: C22H18O3

Molecular Weight: 330.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C22H18O3/c1-24-19-13-11-18(12-14-19)21-22(25-21)20(23)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-14,21-22H,1H3/t21-,22-/m1/s1

Standard InChI Key:  HSOSQLCRWVWUFY-FGZHOGPDSA-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: 330.38

Molecular Weight (Monoisotopic): 330.1256

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 38.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: 0.02

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