ID: ALA2287919

Max Phase: Preclinical

Molecular Formula: C16H17F3N2O3

Molecular Weight: 342.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccccc1N(C)C(=O)COc1onc(C(F)(F)F)c1C

Standard InChI:  InChI=1S/C16H17F3N2O3/c1-4-11-7-5-6-8-12(11)21(3)13(22)9-23-15-10(2)14(20-24-15)16(17,18)19/h5-8H,4,9H2,1-3H3

Standard InChI Key:  CFFGCIFFZRYBLY-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: 342.32

Molecular Weight (Monoisotopic): 342.1191

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 55.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.62

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -1.43

References

1. KAI H, HORITA Y, MIKI N, IDE K, TAKASE A.  (1998)  Synthesis and Herbicidal Activities of 2-(5-Isoxazolyloxy)-acetamide Derivatives,  23  (3): [10.1584/jpestics.23.255]

Source

Source(1):

• Scientific Literature