IMPPAT Phytochemical information: 
Trehalose
Trehalose
Summary

SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKey: HDTRYLNUVZCQOY-LIZSDCNHSA-N
DeepSMILES: OC[C@H]O[C@H]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCCO2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCCO2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2)CC1
Functional groups: CO; CO[C@H](O[C@H](C)OC)C
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: Disaccharides
Synonymous chemical names:
α, α-trihalose, trehalose
External chemical identifiers:
CID:CID_7427; ChEMBL:CHEMBL1236395; ChEBI:CHEBI:16551; ZINC:ZINC000004095531; FDASRS:B8WCK70T7I; SureChEMBL:SCHEMBL8739; MolPort-003-910-352
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Trehalose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 342.3
Log P RDKit -5.4
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 12
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.83
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 1
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
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 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Trehalose
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
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 0.24
Trehalose
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 -11.36
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
Trehalose
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000356022SOD2716
ENSP00000363089TLR4822
ENSP00000264029TREH992
ENSP00000296271RHO812
ENSP00000304697UBB800
ENSP00000319974BBX800
ENSP00000330572MAPK8IP2735
ENSP00000342300NELFCD800
ENSP00000348632RBCK1795
ENSP00000361777SET800
ENSP00000281938HSPB8786
ENSP00000385834TF787
ENSP00000231751LTF787
ENSP00000230323TFEB864
ENSP00000216117HMOX1800
ENSP00000387230UPP2831
ENSP00000410833GBE1733
ENSP00000241014MAPK8IP1795
ENSP00000270142SOD1819
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.