IMPPAT Phytochemical information: 
Threonic acid

Threonic acid
Summary

SMILES: OC[C@H]([C@@H](C(=O)O)O)O
InChI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1
InChIKey: JPIJQSOTBSSVTP-GBXIJSLDSA-N
DeepSMILES: OC[C@H][C@@H]C=O)O))O))O
Functional groups: CO; CC(=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|Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates|Saccharides
NP Classifier Class: Hydroxy fatty acids|Monosaccharides
Synonymous chemical names:
threonic acid
External chemical identifiers:
CID:CID_151152; ChEBI:CHEBI:49059; ZINC:ZINC000000901060; FDASRS:NTD0MI8XRT; SureChEMBL:SCHEMBL113115
Chemical structure download


Threonic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 136.1
Log P RDKit -2.21
Topological polar surface area (Å2) RDKit 97.99
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 4
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.5
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 3
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


Threonic acid
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 4
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 0.352224


Threonic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Highly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.64
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


Threonic acid
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000363081DKK1800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.