IMPPAT Phytochemical information: 
Pyruvic acid

Pyruvic acid
Summary

SMILES: OC(=O)C(=O)C
InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
DeepSMILES: OC=O)C=O)C
Functional groups: CC(=O)C(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Keto acids and derivatives
ClassyFire Subclass: Alpha-keto acids and derivatives
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates
NP Classifier Class: Oxo fatty acids
Synonymous chemical names:
pyruvic acid
External chemical identifiers:
CID:1060; ChEMBL:CHEMBL1162144; ChEBI:32816; ZINC:ZINC000001532517; FDASRS:8558G7RUTR; SureChEMBL:SCHEMBL1750; MolPort-001-779-763
Chemical structure download


Pyruvic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit


Pyruvic acid
Drug-likeness
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 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.4459


Pyruvic acid
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.07
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


Pyruvic acid
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000205402DLD908
ENSP00000216780PCK2975
ENSP00000219599CRYM795
ENSP00000227868PDHX942
ENSP00000228476DAO900
ENSP00000229319LDHB968
ENSP00000231420AGXT2907
ENSP00000233840NEU2900
ENSP00000245206GOT2900
ENSP00000249042TST900
ENSP00000257549SDS900
ENSP00000258317NPL958
ENSP00000260508CCBL2907
ENSP00000261187SLC16A7900
ENSP00000268251ABAT815
ENSP00000271373MPC2900
ENSP00000276033SLC16A2800
ENSP00000280346DLAT932
ENSP00000280704LDHC968
ENSP00000280706LDHAL6A960
ENSP00000294064NEU3900
ENSP00000295266PDHA2900
ENSP00000300051LDHD910
ENSP00000302227CCBL1907
ENSP00000302393LDHAL6B957
ENSP00000302620AGXT914
ENSP00000307241PDHB949
ENSP00000308430CYB5B737
ENSP00000312286PLA2G1B794
ENSP00000316339HAO2740
ENSP00000319814PCK1818
ENSP00000319991SLC16A6800
ENSP00000320171PKM985
ENSP00000321070ME2979
ENSP00000321735SLC16A8900
ENSP00000328938AFMID900
ENSP00000330141SLC16A5800
ENSP00000339933PKLR929
ENSP00000341117SDSL900
ENSP00000341625CYB5A737
ENSP00000342991CLYBL718
ENSP00000345282GPT2910
ENSP00000348019SLC17A5900
ENSP00000352645TYW1800
ENSP00000352657ME3908
ENSP00000354223MPC1900
ENSP00000357880AMD1800
ENSP00000358640SLC16A1909
ENSP00000358719ME1908
ENSP00000358794SLC16A4814
ENSP00000359680HOGA1958
ENSP00000359976CTH900
ENSP00000361125VEGFA814
ENSP00000368066HAO1973
ENSP00000369134PDHA1961
ENSP00000372112FAHD1900
ENSP00000376150SLC16A3909
ENSP00000377527PC994
ENSP00000378408GPT910
ENSP00000380318MPST979
ENSP00000445175LDHA969
ENSP00000445340SLC5A8900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.