ID: ALA2115527

Max Phase: Preclinical

Molecular Formula: C6H10O3

Molecular Weight: 130.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1OC=C[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C6H10O3/c1-4-6(8)5(7)2-3-9-4/h2-8H,1H3/t4-,5-,6+/m1/s1

Standard InChI Key:  ZPKHLHZFXAQVMQ-PBXRRBTRSA-N

Molecule Features

Natural Product: Yes

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: 130.14

Molecular Weight (Monoisotopic): 130.0630

AlogP: -0.36

#Rotatable Bonds: 0

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.04

CX Basic pKa:

CX LogP: -0.59

CX LogD: -0.59

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.47

Np Likeness Score: 2.55

References

1. Dumas DP, Kajimoto T, Liu KK, Wong C, Berkowitz DB, Danieshefsky SJ.  (1992)  Azasugar and glycal inhibitors of -L-fucosidase,  2  (1): [10.1016/S0960-894X(00)80649-6]

2. Dumas DP, Kajimoto T, Liu KK, Wong C, Berkowitz DB, Danieshefsky SJ.  (1992)  Azasugar and glycal inhibitors of -L-fucosidase,  2  (1): [10.1016/S0960-894X(00)80649-6]

Source

Source(1):

• Scientific Literature