NAV

(R)-2-Hydroxy-3-Sulfopropanoic Acid

Identification

Generic Name
(R)-2-Hydroxy-3-Sulfopropanoic Acid
DrugBank Accession Number
DB02334
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 170.141
Monoisotopic: 169.988508614
Chemical Formula
C3H6O6S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProbable 2-phosphosulfolactate phosphataseNot AvailableClostridium 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
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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 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

General References
Not Available
KEGG Compound
C11537
PubChem Compound
443250
PubChem Substance
46508552
ChemSpider
391512
ChEBI
48291
ZINC
ZINC000004099158
PDBe Ligand
3SL
PDB Entries
1vr0

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 Solubility78.9 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.8Chemaxon
logS-0.33ALOGPS
pKa (Strongest Acidic)-1.6Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area111.9 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity28.78 m3·mol-1Chemaxon
Polarizability13.15 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5073
Blood Brain Barrier+0.8963
Caco-2 permeable-0.6807
P-glycoprotein substrateNon-substrate0.8352
P-glycoprotein inhibitor INon-inhibitor0.9027
P-glycoprotein inhibitor IINon-inhibitor0.9944
Renal organic cation transporterNon-inhibitor0.9646
CYP450 2C9 substrateNon-substrate0.8853
CYP450 2D6 substrateNon-substrate0.8329
CYP450 3A4 substrateNon-substrate0.6641
CYP450 1A2 substrateNon-inhibitor0.8494
CYP450 2C9 inhibitorNon-inhibitor0.8823
CYP450 2D6 inhibitorNon-inhibitor0.9161
CYP450 2C19 inhibitorNon-inhibitor0.875
CYP450 3A4 inhibitorNon-inhibitor0.979
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9924
Ames testNon AMES toxic0.662
CarcinogenicityCarcinogens 0.6167
BiodegradationReady biodegradable0.8359
Rat acute toxicity1.8952 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.949
hERG inhibition (predictor II)Non-inhibitor0.903
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-MSsplash10-0006-9100000000-8c582e70f6a3f9a76a20
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fkj-9500000000-7775de420541dab55223
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-b8bf1a95acf6949af2f7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9000000000-139ff321be3b282075a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-0d78595c9e36b6080888
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-4286a6bccf841f596aed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5d-9000000000-67557098c00c0d1ceba3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-125.384094
predicted
DeepCCS 1.0 (2019)
[M+H]+128.46825
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.81136
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Probable 2-phosphosulfolactate phosphatase
Kind
Protein
Organism
Clostridium acetobutylicum (strain ATCC 824 / DSM 792 / JCM 1419 / LMG 5710 / VKM B-1787)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Not Available
Gene Name
comB
Uniprot ID
Q97E82
Uniprot Name
Probable 2-phosphosulfolactate phosphatase
Molecular Weight
26144.18 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15