IMPPAT Phytochemical information: 
Mannitol
Mannitol
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-KVTDHHQDSA-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:
d-mannitol, mannite, mannitol, mannitol, d-
External chemical identifiers:
CID:6251; ChEMBL:CHEMBL689; ChEBI:16899; ZINC:ZINC000002041302; FDASRS:3OWL53L36A; SureChEMBL:SCHEMBL919; MolPort-003-927-039
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Mannitol
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
Mannitol
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 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 0.2613
Mannitol
ADMET 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 0.0
Number of Brenk structural alerts SwissADME 0.0
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
Mannitol
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000221930TGFB1816
ENSP00000241052CAT783
ENSP00000294725KCNT2800
ENSP00000297494NOS3787
ENSP00000311032CASP3756
ENSP00000327251NOS2788
ENSP00000330237CASP9736
ENSP00000337459NOS1828
ENSP00000341189PTK2700
ENSP00000350941SRC830
ENSP00000363089TLR4757
ENSP00000372654AQP4873
ENSP00000396538NFAT5800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.