IMPPAT Phytochemical information: 
2,3,4,6-Tetramethyl-d-galactose
2,3,4,6-Tetramethyl-d-galactose
Summary

SMILES: [2H]CC([C@H]([C@]([C@]([C@@](C=O)(C[2H])O)(C[2H])O)(C[2H])O)O)O
InChI: InChI=1S/C10H20O6/c1-6(12)7(13)9(3,15)10(4,16)8(2,14)5-11/h5-7,12-16H,1-4H3/t6?,7-,8+,9+,10-/m1/s1/i1D,2D,3D,4D
InChIKey: DSAKBVMOWYDGMT-MYCDJTNXSA-N
DeepSMILES: [2H]CC[C@H][C@][C@][C@@]C=O))C[2H]))O))C[2H]))O))C[2H]))O))O))O
Functional groups: CC=O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Carbohydrates
Synonymous chemical names:
2,3,4,6-tetramethyl-d-galactose
External chemical identifiers:
CID:CID_129629182
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,3,4,6-Tetramethyl-d-galactose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 240.29
Log P RDKit -1.82
Topological polar surface area (Å2) RDKit 118.22
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 5
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 5
Stereochemical complexity RDKit 0.5
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-Tetramethyl-d-galactose
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 1
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 0.302824
2,3,4,6-Tetramethyl-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 -9.50
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