ID: ALA273029

Max Phase: Preclinical

Molecular Formula: C8H17NO4

Molecular Weight: 191.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCO

Standard InChI:  InChI=1S/C8H17NO4/c1-5-7(12)8(13)6(11)4-9(5)2-3-10/h5-8,10-13H,2-4H2,1H3/t5-,6+,7-,8-/m1/s1

Standard InChI Key:  RHSXPHNUNZVEGD-ULAWRXDQSA-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: 191.23

Molecular Weight (Monoisotopic): 191.1158

AlogP: -2.23

#Rotatable Bonds: 2

Polar Surface Area: 84.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.93

CX Basic pKa: 8.05

CX LogP: -2.15

CX LogD: -2.88

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.40

Np Likeness Score: 1.41

References

1. Zhou J, Zhang Y, Zhou X, Zhou J, Zhang LH, Ye XS, Zhang XL..  (2008)  An expeditious one-pot synthesis of 1,6-dideoxy-N-alkylated nojirimycin derivatives and their inhibitory effects on the secretion of IFN-gamma and IL-4.,  16  (4): [PMID:18060793] [10.1016/j.bmc.2007.11.036]

Source

Source(1):

• Scientific Literature