IMPPAT Phytochemical information: 
3-o-beta-d-Galactopyranosyl-d-galactose
3-o-beta-d-Galactopyranosyl-d-galactose
Summary

SMILES: O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7+,8+,9+,10-,11-,12+/m1/s1
InChIKey: YGEHCIVVZVBCLE-IQVNANRASA-N
DeepSMILES: O=C[C@@H][C@H][C@H][C@@H]CO))O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O
Scaffold Graph/Node/Bond level: C1CCOCC1
Scaffold Graph/Node level: C1CCOCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CC=O; CO; CO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acyl glycosides
NP Classifier Biosynthetic pathway: Carbohydrates
NP Classifier Superclass: Saccharides
NP Classifier Class: Disaccharides
Synonymous chemical names:
3-o-β-d-galactopyranosyl-d-galactose
External chemical identifiers:
CID:CID_88100334; ZINC:ZINC000220577125; SureChEMBL:SCHEMBL7148511
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3-o-beta-d-Galactopyranosyl-d-galactose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 342.3
Log P RDKit -5.55
Topological polar surface area (Å2) RDKit 197.37
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.75
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 8
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
3-o-beta-d-Galactopyranosyl-d-galactose
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.195701
3-o-beta-d-Galactopyranosyl-d-galactose
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -11.95
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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