ID: ALA2270628

Max Phase: Preclinical

Molecular Formula: C12H12F3NO2

Molecular Weight: 259.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NCCOC1Cc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C12H12F3NO2/c13-12(14,15)9-3-1-2-8(6-9)7-10-11(17)16-4-5-18-10/h1-3,6,10H,4-5,7H2,(H,16,17)

Standard InChI Key:  GHWIUWGXKLEDFU-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: 259.23

Molecular Weight (Monoisotopic): 259.0820

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.86

CX Basic pKa:

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.88

Np Likeness Score: -0.49

References

1. Sandmann G, Mitchell G..  (2001)  In vitro inhibition studies of phytoene desaturase by bleaching ketomorpholine derivatives.,  49  (1): [PMID:11305250] [10.1021/jf0010432]

Source

Source(1):

• Scientific Literature