Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB02334
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- (R)-2-Hydroxy-3-Sulfopropanoic Acid
- DrugBank Accession Number
- DB02334
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (R)-2-Hydroxy-3-Sulfopropanoic Acid (DB02334)
- Weight
- Average: 170.141
Monoisotopic: 169.988508614 - Chemical Formula
- C3H6O6S
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProbable 2-phosphosulfolactate phosphatase Not Available Clostridium acetobutylicum (strain ATCC 824 / DSM 792 / JCM 1419 / LMG 5710 / VKM B-1787) - 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. View sample adverse effects data in our new Data Library!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 hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Hydroxy acids and derivatives
- Sub Class
- Alpha hydroxy acids and derivatives
- Direct Parent
- Alpha hydroxy acids and derivatives
- Alternative Parents
- Sulfonyls / Organosulfonic acids / Alkanesulfonic acids / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkanesulfonic acid / Alpha-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 3-sulfolactic acid (CHEBI:48291)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CQQGIWJSICOUON-REOHCLBHSA-N
- InChI
- InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
- IUPAC Name
- (2R)-2-hydroxy-3-sulfopropanoic acid
- SMILES
- O[C@@H](CS(O)(=O)=O)C(O)=O
References
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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 78.9 mg/mL ALOGPS logP -1.8 ALOGPS logP -1.8 Chemaxon logS -0.33 ALOGPS pKa (Strongest Acidic) -1.6 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.9 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 28.78 m3·mol-1 Chemaxon Polarizability 13.15 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 + 0.5073 Blood Brain Barrier + 0.8963 Caco-2 permeable - 0.6807 P-glycoprotein substrate Non-substrate 0.8352 P-glycoprotein inhibitor I Non-inhibitor 0.9027 P-glycoprotein inhibitor II Non-inhibitor 0.9944 Renal organic cation transporter Non-inhibitor 0.9646 CYP450 2C9 substrate Non-substrate 0.8853 CYP450 2D6 substrate Non-substrate 0.8329 CYP450 3A4 substrate Non-substrate 0.6641 CYP450 1A2 substrate Non-inhibitor 0.8494 CYP450 2C9 inhibitor Non-inhibitor 0.8823 CYP450 2D6 inhibitor Non-inhibitor 0.9161 CYP450 2C19 inhibitor Non-inhibitor 0.875 CYP450 3A4 inhibitor Non-inhibitor 0.979 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9924 Ames test Non AMES toxic 0.662 Carcinogenicity Carcinogens 0.6167 Biodegradation Ready biodegradable 0.8359 Rat acute toxicity 1.8952 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.949 hERG inhibition (predictor II) Non-inhibitor 0.903
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9100000000-8c582e70f6a3f9a76a20 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fkj-9500000000-7775de420541dab55223 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-b8bf1a95acf6949af2f7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-9000000000-139ff321be3b282075a6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-0d78595c9e36b6080888 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-4286a6bccf841f596aed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5d-9000000000-67557098c00c0d1ceba3 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 125.384094 predictedDeepCCS 1.0 (2019) [M+H]+ 128.46825 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.81136 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Clostridium acetobutylicum (strain ATCC 824 / DSM 792 / JCM 1419 / LMG 5710 / VKM B-1787)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- 2-phosphosulfolactate phosphatase activity
- Gene Name
- comB
- Uniprot ID
- Q97E82
- Uniprot Name
- Probable 2-phosphosulfolactate phosphatase
- Molecular Weight
- 26144.18 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15