ID: ALA2114189

Max Phase: Preclinical

Molecular Formula: C6H13NO2

Molecular Weight: 131.18

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C6H13NO2/c1-2-4-6(9)5(8)3-7-4/h4-9H,2-3H2,1H3/t4-,5-,6-/m1/s1

Standard InChI Key:  DPKVFORGPDPGQG-HSUXUTPPSA-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: 131.18

Molecular Weight (Monoisotopic): 131.0946

AlogP: -0.91

#Rotatable Bonds: 1

Polar Surface Area: 52.49

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.38

CX Basic pKa: 10.09

CX LogP: -0.69

CX LogD: -3.28

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.43

Np Likeness Score: 2.23

References

1. Asano N, Oseki K, Kizu H, Matsui K..  (1994)  Nitrogen-in-the-ring pyranoses and furanoses: structural basis of inhibition of mammalian glycosidases.,  37  (22): [PMID:7966130] [10.1021/jm00048a006]

Source

Source(1):

• Scientific Literature