ID: ALA2270277

Max Phase: Preclinical

Molecular Formula: C13H11NO3

Molecular Weight: 229.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)n(C(=O)/C=C/c2ccccc2)o1

Standard InChI:  InChI=1S/C13H11NO3/c1-10-9-13(16)14(17-10)12(15)8-7-11-5-3-2-4-6-11/h2-9H,1H3/b8-7+

Standard InChI Key:  CYBSBUWXBLNULB-BQYQJAHWSA-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: 229.24

Molecular Weight (Monoisotopic): 229.0739

AlogP: 2.10

#Rotatable Bonds: 2

Polar Surface Area: 52.21

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -0.23

References

1. Miyake T, Yagasaki Y, Kagabu S.  (2012)  Potential new fungicides: N-acyl-5-methyl-3(2H)-isoxazolone derivatives,  37  (1): [10.1584/jpestics.D11-004]

Source

Source(1):

• Scientific Literature