NAV

Sulfopyruvate

Identification

Generic Name
Sulfopyruvate
DrugBank Accession Number
DB02156
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 168.125
Monoisotopic: 167.97285855
Chemical Formula
C3H4O6S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Keto acids and derivatives
Sub Class
Alpha-keto acids and derivatives
Direct Parent
Alpha-keto acids and derivatives
Alternative Parents
Sulfonyls / Organosulfonic acids / Alpha-hydroxy ketones / Alkanesulfonic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkanesulfonic acid / Alpha-hydroxy ketone / Alpha-keto acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketone / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
carboxyalkanesulfonic acid (CHEBI:16894)
Affected organisms
Not Available

Chemical Identifiers

UNII
8D5GA7PEG6
CAS number
98022-26-5
InChI Key
BUTHMSUEBYPMKJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)
IUPAC Name
2-oxo-3-sulfopropanoic acid
SMILES
OC(=O)C(=O)CS(O)(=O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0004045
KEGG Compound
C05528
PubChem Compound
440717
PubChem Substance
46508494
ChemSpider
389590
BindingDB
223201
ChEBI
16894
ZINC
ZINC000004096823
PDBe Ligand
SPV
PDB Entries
1m1b / 3dt7 / 3moe

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility12.9 mg/mLALOGPS
logP-1.5ALOGPS
logP-0.74ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.33 m3·mol-1ChemAxon
Polarizability12.46 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8413
Blood Brain Barrier+0.9474
Caco-2 permeable-0.6725
P-glycoprotein substrateNon-substrate0.8662
P-glycoprotein inhibitor INon-inhibitor0.892
P-glycoprotein inhibitor IINon-inhibitor0.9847
Renal organic cation transporterNon-inhibitor0.9548
CYP450 2C9 substrateNon-substrate0.892
CYP450 2D6 substrateNon-substrate0.8395
CYP450 3A4 substrateNon-substrate0.6723
CYP450 1A2 substrateNon-inhibitor0.8786
CYP450 2C9 inhibitorNon-inhibitor0.9001
CYP450 2D6 inhibitorNon-inhibitor0.9221
CYP450 2C19 inhibitorNon-inhibitor0.8922
CYP450 3A4 inhibitorNon-inhibitor0.9895
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9919
Ames testNon AMES toxic0.6236
CarcinogenicityCarcinogens 0.6995
BiodegradationReady biodegradable0.7118
Rat acute toxicity1.9550 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9509
hERG inhibition (predictor II)Non-inhibitor0.9249
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-094511841526eb040890
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0g4i-2900000000-77b615b663328d3fe524
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9500000000-bf672301532b1817de74
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-4e67b7b2992779903679
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-3900000000-9801b0e1faeb0f73a93b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-7900000000-7a1af7df664000361846

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52