IMPPAT Phytochemical information: 
niaziminin B
niaziminin B
Summary

SMILES: CCOC(=S)/C=N/Cc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C
InChI: InChI=1S/C19H25NO7S/c1-4-24-15(28)10-20-9-13-5-7-14(8-6-13)27-19-17(23)16(22)18(11(2)25-19)26-12(3)21/h5-8,10-11,16-19,22-23H,4,9H2,1-3H3/b20-10+/t11-,16-,17+,18-,19-/m0/s1
InChIKey: DRPKGNAZZMOSQF-XKENVVIXSA-N
DeepSMILES: CCOC=S)/C=N/Ccccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OC=O)C
Scaffold Graph/Node/Bond level: c1ccc(OC2CCCCO2)cc1
Scaffold Graph/Node level: C1CCC(OC2CCCCO2)CC1
Scaffold Graph level: C1CCC(CC2CCCCC2)CC1
Functional groups: C/N=C/C(=S)OC; cO[C@@H](C)OC; CO; CC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
Synonymous chemical names:
niaziminin b
External chemical identifiers:
CID:CID_44559760
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
niaziminin B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 411.48
Log P RDKit 1.4
Topological polar surface area (Å2) RDKit 106.81
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.26
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.53
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
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 2
niaziminin B
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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.393942
niaziminin B
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.62
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes