IMPPAT Phytochemical information: 
2,3,4-Tri-o-methyl-d-xylose
2,3,4-Tri-o-methyl-d-xylose
Summary

SMILES: CO[C@H]([C@H](C=O)OC)[C@H](OC)CO
InChI: InChI=1S/C8H16O5/c1-11-6(4-9)8(13-3)7(5-10)12-2/h4,6-8,10H,5H2,1-3H3/t6-,7+,8+/m0/s1
InChIKey: TZGIHUVVJVQDHY-XLPZGREQSA-N
DeepSMILES: CO[C@H][C@H]C=O))OC)))[C@H]OC))CO
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-tri-o-methylxylose, 2,3,4-tri-o-methyl-d-xylose
External chemical identifiers:
CID:CID_22215468; ZINC:ZINC000138486887; FDASRS:95AWB55YGJ; SureChEMBL:SCHEMBL7156219
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,3,4-Tri-o-methyl-d-xylose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 192.21
Log P RDKit -0.78
Topological polar surface area (Å2) RDKit 64.99
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.38
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.88
Number of rotatable bonds RDKit 7
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-Tri-o-methyl-d-xylose
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 0.54
2,3,4-Tri-o-methyl-d-xylose
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 -8.32
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