NAV

2,2-Dimethylbutyrate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
2,2-Dimethylbutyrate
DrugBank Accession Number
DB17706
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 116.16
Monoisotopic: 116.083729626
Chemical Formula
C6H12O2
Synonyms
  • 2,2-dimethylbutanoic acid
  • 2,2-dimethylbutyric acid
  • Dimebutic acid
External IDs
  • NSC-16045
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Sodium 2,2-DimethylbutyrateXKM99SPB5I3934-02-9OOPXYEYPPHJHSE-UHFFFAOYSA-M

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
AY606CN05O
CAS number
595-37-9
InChI Key
VUAXHMVRKOTJKP-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
IUPAC Name
2,2-dimethylbutanoic acid
SMILES
CCC(C)(C)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0245333
ChemSpider
11193
ChEBI
38649
ChEMBL
CHEMBL286013
ZINC
ZINC000000404375

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBeta Thalassemia Intermedia1
2CompletedTreatmentHemoglobin S Disease / Sickle Cell Anemia / Sickle Cell Disease (SCD) / Sickling Disorder Due to Hemoglobin S1
2TerminatedTreatmentHemoglobin S Disease / Sickle Cell Anemia / Sickle Cell Disease (SCD) / Sickling Disorder Due to Hemoglobin S1
1CompletedTreatmentHealthy Subjects (HS)1
1, 2CompletedTreatmentBeta-Thalassemia1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
logP2.02Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity30.95 m3·mol-1Chemaxon
Polarizability12.79 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at April 28, 2023 14:07 / Updated at September 28, 2023 05:47