ID: ALA206628

Max Phase: Preclinical

Molecular Formula: C6H11F2NO2

Molecular Weight: 167.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1NC[C@H](O)[C@@H](O)C1(F)F

Standard InChI:  InChI=1S/C6H11F2NO2/c1-3-6(7,8)5(11)4(10)2-9-3/h3-5,9-11H,2H2,1H3/t3-,4+,5-/m1/s1

Standard InChI Key:  PPFKZUHHAXUCRZ-MROZADKFSA-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: 167.15

Molecular Weight (Monoisotopic): 167.0758

AlogP: -0.66

#Rotatable Bonds: 0

Polar Surface Area: 52.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.65

CX Basic pKa: 6.04

CX LogP: -0.51

CX LogD: -0.53

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.45

Np Likeness Score: 1.16

References

1. Wang RW, Qiu XL, Bols M, Ortega-Caballero F, Qing FL..  (2006)  Synthesis and biological evaluation of glycosidase inhibitors: gem-difluoromethylenated nojirimycin analogues.,  49  (10): [PMID:16686540] [10.1021/jm060066q]

Source

Source(1):

• Scientific Literature