ID: ALA380311

Max Phase: Preclinical

Molecular Formula: C6H11F2NO3

Molecular Weight: 183.15

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C6H11F2NO3/c7-6(8)4(2-10)9-1-3(11)5(6)12/h3-5,9-12H,1-2H2/t3-,4+,5-/m1/s1

Standard InChI Key:  QAAGRPJCHPCOIN-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: 183.15

Molecular Weight (Monoisotopic): 183.0707

AlogP: -1.69

#Rotatable Bonds: 1

Polar Surface Area: 72.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.64

CX Basic pKa: 5.51

CX LogP: -1.55

CX LogD: -1.56

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.39

Np Likeness Score: 1.31

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