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: CO; CNC
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:CID_29435; ChEMBL:CHEMBL307429; ChEBI:CHEBI:44369; ZINC:ZINC000003794714; FDASRS:FZ56898FLE; SureChEMBL:SCHEMBL2969; MolPort-003-983-553
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-Deoxynojirimycin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 163.17
Log P RDKit -2.97
Topological polar surface area (Å2) RDKit 92.95
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.67
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
1-Deoxynojirimycin
Drug-likeness
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 0.284553
1-Deoxynojirimycin
ADME 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
Number of Brenk structural alerts SwissADME 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
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001780ENSG00000172728POFUT384750ChEMBL, NPASS
TAR_EXP_000015ENSG00000025434NR1H310062ChEMBL, NPASS
TAR_EXP_000113ENSG00000118094TREH11181BindingDB, ChEMBL, NPASS
TAR_EXP_000318ENSG00000162688AGL178BindingDB, ChEMBL, NPASS
TAR_EXP_000459ENSG00000089597GANAB23193BindingDB, ChEMBL, NPASS
TAR_EXP_000466ENSG00000013288MAN2B223324ChEMBL, NPASS
TAR_EXP_000512ENSG00000179163FUCA12517BindingDB, ChEMBL, NPASS
TAR_EXP_001662ENSG00000131408NR1H27376ChEMBL, NPASS
TAR_EXP_000567ENSG00000177628GBA12629BindingDB, ChEMBL, NPASS
TAR_EXP_000593ENSG00000102393GLA2717BindingDB, ChEMBL, NPASS
TAR_EXP_000595ENSG00000170266GLB12720ChEMBL, NPASS
TAR_EXP_000706ENSG00000291796APEX1328NPASS
TAR_EXP_000823ENSG00000115850LCT3938BindingDB, ChEMBL, NPASS
TAR_EXP_000834ENSG00000113083LOX4015BindingDB
TAR_EXP_000519ENSG00000171298GAA2548BindingDB, ChEMBL, NPASS
TAR_EXP_001851ENSG00000282607MGAM8972ChEMBL, NPASS
TAR_EXP_000849ENSG00000104774MAN2B14125ChEMBL, NPASS
TAR_EXP_000850ENSG00000109323MANBA4126ChEMBL, NPASS
TAR_EXP_001307ENSG00000070610GBA257704BindingDB, ChEMBL, NPASS
TAR_EXP_001310ENSG00000291927GBA357733BindingDB, ChEMBL, NPASS
TAR_EXP_001497ENSG00000090402SI6476BindingDB, ChEMBL, NPASS
TAR_EXP_001655ENSG00000148154UGCG7357BindingDB, ChEMBL, NPASS
TAR_EXP_001895ENSG00000257743MGAM293432ChEMBL, NPASS