3-(BUTYLSULPHONYL)-PROPANOIC ACID

Identification

Generic Name
3-(BUTYLSULPHONYL)-PROPANOIC ACID
DrugBank Accession Number
DB07387
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 194.249
Monoisotopic: 194.061279626
Chemical Formula
C7H14O4S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTriosephosphate isomeraseNot AvailableHumans
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
Adverseeffects
Improve decision support & research outcomes
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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 sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Sulfonyls
Sub Class
Sulfones
Direct Parent
Sulfones
Alternative Parents
Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound / Sulfone
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GSHVAQAKBLEIEY-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
IUPAC Name
3-(butane-1-sulfonyl)propanoic acid
SMILES
CCCCS(=O)(=O)CCC(O)=O

References

General References
Not Available
PubChem Compound
4290313
PubChem Substance
99443858
ChemSpider
3496605
ZINC
ZINC000003130413
PDBe Ligand
ASF
PDB Entries
2vek

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 Solubility13.8 mg/mLALOGPS
logP-0.12ALOGPS
logP0.042ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.02 m3·mol-1ChemAxon
Polarizability19.79 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9859
Blood Brain Barrier+0.8705
Caco-2 permeable-0.5802
P-glycoprotein substrateNon-substrate0.5525
P-glycoprotein inhibitor INon-inhibitor0.8977
P-glycoprotein inhibitor IINon-inhibitor0.9972
Renal organic cation transporterNon-inhibitor0.9389
CYP450 2C9 substrateNon-substrate0.7635
CYP450 2D6 substrateNon-substrate0.8467
CYP450 3A4 substrateNon-substrate0.6566
CYP450 1A2 substrateNon-inhibitor0.8623
CYP450 2C9 inhibitorNon-inhibitor0.8849
CYP450 2D6 inhibitorNon-inhibitor0.9181
CYP450 2C19 inhibitorNon-inhibitor0.8669
CYP450 3A4 inhibitorNon-inhibitor0.983
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9938
Ames testNon AMES toxic0.8243
CarcinogenicityNon-carcinogens0.5916
BiodegradationReady biodegradable0.7065
Rat acute toxicity1.9863 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9087
hERG inhibition (predictor II)Non-inhibitor0.8253
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Not Available
Gene Name
TPI1
Uniprot ID
P60174
Uniprot Name
Triosephosphate isomerase
Molecular Weight
30790.785 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created on September 15, 2010 21:21 / Updated on June 12, 2020 16:52