IMPPAT Phytochemical information: 
1,5-Anhydro-d-mannitol

1,5-Anhydro-d-mannitol
Summary

SMILES: OC[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey: MPCAJMNYNOGXPB-KVTDHHQDSA-N
DeepSMILES: OC[C@H]OC[C@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCOCC1
Scaffold Graph/Node level: C1CCOCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CO; 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: Saccharides
NP Classifier Class: Monosaccharides
Synonymous chemical names:
styracitol, Styracitol
External chemical identifiers:
CID:CID_445184; ChEMBL:CHEMBL3800290; ChEBI:CHEBI:49182; ZINC:ZINC000005851505; FDASRS:6V415COZ8I; SureChEMBL:SCHEMBL2282745; MolPort-028-960-260
Chemical structure download


1,5-Anhydro-d-mannitol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 164.16
Log P RDKit -2.54
Topological polar surface area (Å2) RDKit 90.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 4
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 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 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


1,5-Anhydro-d-mannitol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
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 0.34


1,5-Anhydro-d-mannitol
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 -9.13
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 No


1,5-Anhydro-d-mannitol
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000298375AKR1E2900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.