ID: ALA2270271

Max Phase: Preclinical

Molecular Formula: C12H11NO3

Molecular Weight: 217.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)n(C(=O)Cc2ccccc2)o1

Standard InChI:  InChI=1S/C12H11NO3/c1-9-7-11(14)13(16-9)12(15)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

Standard InChI Key:  PEEPSPHIXYYHKV-UHFFFAOYSA-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: 217.22

Molecular Weight (Monoisotopic): 217.0739

AlogP: 1.63

#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: 1.67

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -0.66

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