Identification
- Generic Name
- Sulfopyruvate
- DrugBank Accession Number
- DB02156
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 168.125
Monoisotopic: 167.97285855 - Chemical Formula
- C3H4O6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 12.9 mg/mL ALOGPS logP -1.5 ALOGPS logP -0.74 ChemAxon logS -1.1 ALOGPS pKa (Strongest Acidic) -1.8 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 108.74 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 28.33 m3·mol-1 ChemAxon Polarizability 12.46 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8413 Blood Brain Barrier + 0.9474 Caco-2 permeable - 0.6725 P-glycoprotein substrate Non-substrate 0.8662 P-glycoprotein inhibitor I Non-inhibitor 0.892 P-glycoprotein inhibitor II Non-inhibitor 0.9847 Renal organic cation transporter Non-inhibitor 0.9548 CYP450 2C9 substrate Non-substrate 0.892 CYP450 2D6 substrate Non-substrate 0.8395 CYP450 3A4 substrate Non-substrate 0.6723 CYP450 1A2 substrate Non-inhibitor 0.8786 CYP450 2C9 inhibitor Non-inhibitor 0.9001 CYP450 2D6 inhibitor Non-inhibitor 0.9221 CYP450 2C19 inhibitor Non-inhibitor 0.8922 CYP450 3A4 inhibitor Non-inhibitor 0.9895 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9919 Ames test Non AMES toxic 0.6236 Carcinogenicity Carcinogens 0.6995 Biodegradation Ready biodegradable 0.7118 Rat acute toxicity 1.9550 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9509 hERG inhibition (predictor II) Non-inhibitor 0.9249
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-094511841526eb040890 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0g4i-2900000000-77b615b663328d3fe524 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9500000000-bf672301532b1817de74 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-4e67b7b2992779903679 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-3900000000-9801b0e1faeb0f73a93b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-7900000000-7a1af7df664000361846
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52