Identification
- Generic Name
- 3-(BUTYLSULPHONYL)-PROPANOIC ACID
- DrugBank Accession Number
- DB07387
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(BUTYLSULPHONYL)-PROPANOIC ACID (DB07387)
- Weight
- Average: 194.249
Monoisotopic: 194.061279626 - Chemical Formula
- C7H14O4S
- 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
Target Actions Organism UTriosephosphate isomerase Not Available Humans - 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 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
- External Links
- PubChem Compound
- 4290313
- PubChem Substance
- 99443858
- ChemSpider
- 3496605
- ZINC
- ZINC000003130413
- PDBe Ligand
- ASF
- PDB Entries
- 2vek
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 13.8 mg/mL ALOGPS logP -0.12 ALOGPS logP 0.042 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 3.98 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 71.44 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 45.02 m3·mol-1 Chemaxon Polarizability 19.79 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9859 Blood Brain Barrier + 0.8705 Caco-2 permeable - 0.5802 P-glycoprotein substrate Non-substrate 0.5525 P-glycoprotein inhibitor I Non-inhibitor 0.8977 P-glycoprotein inhibitor II Non-inhibitor 0.9972 Renal organic cation transporter Non-inhibitor 0.9389 CYP450 2C9 substrate Non-substrate 0.7635 CYP450 2D6 substrate Non-substrate 0.8467 CYP450 3A4 substrate Non-substrate 0.6566 CYP450 1A2 substrate Non-inhibitor 0.8623 CYP450 2C9 inhibitor Non-inhibitor 0.8849 CYP450 2D6 inhibitor Non-inhibitor 0.9181 CYP450 2C19 inhibitor Non-inhibitor 0.8669 CYP450 3A4 inhibitor Non-inhibitor 0.983 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9938 Ames test Non AMES toxic 0.8243 Carcinogenicity Non-carcinogens 0.5916 Biodegradation Ready biodegradable 0.7065 Rat acute toxicity 1.9863 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9087 hERG inhibition (predictor II) Non-inhibitor 0.8253
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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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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
- 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 at September 15, 2010 21:21 / Updated at June 12, 2020 16:52