IMPPAT Phytochemical information: 
galactopinitol A
galactopinitol A
Summary

SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]2O)OC)O)[C@@H]([C@H]([C@H]1O)O)O
InChI: InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1
InChIKey: WFSVEMFCPALUBB-GDYURJOXSA-N
DeepSMILES: OC[C@H]O[C@H]O[C@H][C@@H]O)[C@H]O)[C@@H][C@H][C@@H]6O))OC)))O))))))[C@@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCCO2)CC1
Scaffold Graph/Node level: C1CCC(OC2CCCCO2)CC1
Scaffold Graph level: C1CCC(CC2CCCCC2)CC1
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
NP Classifier Superclass: Polyols
NP Classifier Class: Cyclitols
Synonymous chemical names:
galactopinitol a
External chemical identifiers:
CID:CID_25201084; ChEBI:CHEBI:139380; ZINC:ZINC000095620396
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
galactopinitol A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 356.32
Log P RDKit -5.36
Topological polar surface area (Å2) RDKit 189.53
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.85
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 1
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
galactopinitol A
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.239924
galactopinitol A
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -12.13
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 Yes