IMPPAT Phytochemical information: 
2-O-Methyl-L-arabinose
2-O-Methyl-L-arabinose
Summary

SMILES: CO[C@H]([C@H]([C@H](CO)O)O)C=O
InChI: InChI=1S/C6H12O5/c1-11-5(3-8)6(10)4(9)2-7/h3-7,9-10H,2H2,1H3/t4-,5-,6-/m0/s1
InChIKey: ALNDFFUAQIVVPG-ZLUOBGJFSA-N
DeepSMILES: CO[C@H][C@H][C@H]CO))O))O))C=O
Functional groups: COC; CO; CC=O
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
NP Classifier Superclass: Saccharides
NP Classifier Class: Monosaccharides
Synonymous chemical names:
2-o-methyl-l-arabinose
External chemical identifiers:
CID:CID_92852201; FDASRS:WK8N79Q7ZN
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-O-Methyl-L-arabinose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 164.16
Log P RDKit -2.09
Topological polar surface area (Å2) RDKit 86.99
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 11
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 0.5
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.83
Number of rotatable bonds RDKit 5
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-O-Methyl-L-arabinose
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 2
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 0.405632
2-O-Methyl-L-arabinose
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 -8.57
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