IMPPAT Phytochemical information: 
D-Sorbitol-6-phosphate
D-Sorbitol-6-phosphate
Summary

SMILES: OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
InChI: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
InChIKey: GACTWZZMVMUKNG-SLPGGIOYSA-N
DeepSMILES: OC[C@@H][C@H][C@@H][C@@H]COP=O)O)O))))O))O))O))O
Functional groups: CO; COP(=O)(O)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
Synonymous chemical names:
sorbitol 6-phosphate, sorbitol-6-phosphate
External chemical identifiers:
CID:152306; ChEBI:17044; ZINC:ZINC000002516111; SureChEMBL:SCHEMBL17285
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
D-Sorbitol-6-phosphate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 262.15
Log P RDKit -3.47
Topological polar surface area (Å2) RDKit 167.91
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 10
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 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
D-Sorbitol-6-phosphate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
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 0.2304
D-Sorbitol-6-phosphate
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
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 -11.24
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
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
D-Sorbitol-6-phosphate
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000209873AAAS900
ENSP00000223366GCK911
ENSP00000229179NUP107900
ENSP00000231498NUP155900
ENSP00000245544NUP85900
ENSP00000251074NUP37900
ENSP00000254508NUP210900
ENSP00000258742NUPL2900
ENSP00000261396NUP133900
ENSP00000262077NUP153900
ENSP00000264717GCKR985
ENSP00000264883NUP54900
ENSP00000283195RANBP2907
ENSP00000285968NUP205900
ENSP00000290573HK2800
ENSP00000292432HK3800
ENSP00000295119NUP35900
ENSP00000305503NUP62900
ENSP00000310668NUP93900
ENSP00000342262NUP43900
ENSP00000345895NUP50900
ENSP00000346643HKDC1800
ENSP00000352400NUP214900
ENSP00000352401RPE730
ENSP00000356448TPR900
ENSP00000360286RAE1900
ENSP00000361658NUP188900
ENSP00000367721NUP160900
ENSP00000384774HK1800
ENSP00000405455TKT800
ENSP00000405573GPI810
ENSP00000458954NUP88900
ENSP00000468690701
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.