IMPPAT Phytochemical information: 
alpha-D-Xylofuranoside, methyl 2,3-di-O-methyl-

alpha-D-Xylofuranoside, methyl 2,3-di-O-methyl-
Summary

SMILES: OC[C@H]1O[C@@H]([C@@H]([C@H]1OC)OC)OC
InChI: InChI=1S/C8H16O5/c1-10-6-5(4-9)13-8(12-3)7(6)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1
InChIKey: FYKMACNFDGQAMI-CWKFCGSDSA-N
DeepSMILES: OC[C@H]O[C@@H][C@@H][C@H]5OC)))OC)))OC
Scaffold Graph/Node/Bond level: C1CCOC1
Scaffold Graph/Node level: C1CCOC1
Scaffold Graph level: C1CCCC1
Functional groups: CO; CO[C@H](C)OC; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Carbohydrates
Synonymous chemical names:
methyl-2-o-methyl-α-d-xylofuranoside
External chemical identifiers:
CID:CID_12775311
Chemical structure download


alpha-D-Xylofuranoside, methyl 2,3-di-O-methyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 192.21
Log P RDKit -0.62
Topological polar surface area (Å2) RDKit 57.15
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 4
Stereochemical complexity RDKit 0.5
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 1
Number of rotatable bonds RDKit 4
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


alpha-D-Xylofuranoside, methyl 2,3-di-O-methyl-
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 Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.643011


alpha-D-Xylofuranoside, methyl 2,3-di-O-methyl-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.12
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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