IMPPAT Phytochemical information: 
2,3,4,6-Tetra-O-methyl-D-galactose
2,3,4,6-Tetra-O-methyl-D-galactose
Summary

SMILES: COC[C@H]([C@@H]([C@@H]([C@H](C=O)OC)OC)OC)O
InChI: InChI=1S/C10H20O6/c1-13-6-7(12)9(15-3)10(16-4)8(5-11)14-2/h5,7-10,12H,6H2,1-4H3/t7-,8+,9+,10-/m1/s1
InChIKey: LMWNQPUYOLOJQP-XFWSIPNHSA-N
DeepSMILES: COC[C@H][C@@H][C@@H][C@H]C=O))OC)))OC)))OC)))O
Functional groups: COC; CC=O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
Synonymous chemical names:
2,3,4,6-tetra-o-methyl-d-galactose
External chemical identifiers:
CID:CID_14104336; ZINC:ZINC000143314771; FDASRS:4V31Q6VRI3; SureChEMBL:SCHEMBL5411330
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,3,4,6-Tetra-O-methyl-D-galactose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 236.26
Log P RDKit -0.76
Topological polar surface area (Å2) RDKit 74.22
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
2,3,4,6-Tetra-O-methyl-D-galactose
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.53
2,3,4,6-Tetra-O-methyl-D-galactose
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 High
Log Kp (Skin permeation, cm/s) SwissADME -8.65
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 No