IMPPAT Phytochemical information: 
1-Deoxynojirimycin

1-Deoxynojirimycin
Summary

SMILES: OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
DeepSMILES: OC[C@H]NC[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCNCC1
Scaffold Graph/Node level: C1CCNCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CNC; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Piperidines
NP Classifier Biosynthetic pathway: Carbohydrates
NP Classifier Superclass: Aminosugars and aminoglycosides
NP Classifier Class: Aminosugars
Synonymous chemical names:
1-deoxymannojirimycin, 1-deoxynojirimycin
External chemical identifiers:
CID:29435; ChEMBL:CHEMBL307429; ChEBI:44369; ZINC:ZINC000003794714; FDASRS:FZ56898FLE; SureChEMBL:SCHEMBL2969; MolPort-003-983-553
Chemical structure download


1-Deoxynojirimycin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit


1-Deoxynojirimycin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2846


1-Deoxynojirimycin
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.57
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


1-Deoxynojirimycin
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000218516GLA831
ENSP00000261267LYZ787
ENSP00000264382SI788
ENSP00000305692GAA777
ENSP00000314508GBA813
ENSP00000340466GANAB756
ENSP00000360645MAN1B1723
ENSP00000447378MGAM747
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.