ID: ALA270037

Max Phase: Preclinical

Molecular Formula: C8H18N2O3

Molecular Weight: 190.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCN

Standard InChI:  InChI=1S/C8H18N2O3/c1-5-7(12)8(13)6(11)4-10(5)3-2-9/h5-8,11-13H,2-4,9H2,1H3/t5-,6+,7-,8-/m1/s1

Standard InChI Key:  YHARUQNSRMSDRA-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: 190.24

Molecular Weight (Monoisotopic): 190.1317

AlogP: -2.27

#Rotatable Bonds: 2

Polar Surface Area: 89.95

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.93

CX Basic pKa: 9.38

CX LogP: -2.25

CX LogD: -4.21

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.39

Np Likeness Score: 1.16

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