IMPPAT Phytochemical information: 
Sorbitol
Sorbitol
Summary

SMILES: OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O
InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
DeepSMILES: OC[C@H][C@H][C@@H][C@H]CO))O))O))O))O
Functional groups: CO
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:
sorbitol, glucitol, -d-glucitol, d-sorbitol
External chemical identifiers:
CID:CID_5780; ChEMBL:CHEMBL1682; ChEBI:CHEBI:17924; ZINC:ZINC000018279893; FDASRS:506T60A25R; SureChEMBL:SCHEMBL763; MolPort-003-928-393
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sorbitol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 182.17
Log P RDKit -3.59
Topological polar surface area (Å2) RDKit 121.38
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.67
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 1
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
Sorbitol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.26
Sorbitol
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -9.61
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
Sorbitol
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000384774HK1819
ENSP00000385834TF741
ENSP00000360266JUN823
ENSP00000356070MAPKAPK2700
ENSP00000352584AKR1B10952
ENSP00000352157MAPK10700
ENSP00000346643HKDC1800
ENSP00000345206RBPJ721
ENSP00000363512ALOX5727
ENSP00000361014MKNK1700
ENSP00000267814SORD986
ENSP00000218516GLA800
ENSP00000231751LTF741
ENSP00000290573HK2800
ENSP00000292432HK3800
ENSP00000229794MAPK14953
ENSP00000225577RPS6KB1800
ENSP00000294119UBXN1700
ENSP00000341243RBPJL721
ENSP00000285930AKR1B1991
ENSP00000216037XBP1800
ENSP00000215659MAPK12700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.