3-Isopropylmalic Acid
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Identification
- Generic Name
- 3-Isopropylmalic Acid
- DrugBank Accession Number
- DB04279
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 176.168
Monoisotopic: 176.068473486 - Chemical Formula
- C7H12O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIsocitrate dehydrogenase [NADP] Not Available Escherichia coli (strain K12) U3-isopropylmalate dehydrogenase Not Available Thiobacillus ferrooxidans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Hydroxy fatty acids
- Alternative Parents
- Short-chain hydroxy acids and derivatives / Methyl-branched fatty acids / Beta hydroxy acids and derivatives / Dicarboxylic acids and derivatives / Alpha hydroxy acids and derivatives / Secondary alcohols / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aliphatic acyclic compound / Alpha-hydroxy acid / Beta-hydroxy acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 2-hydroxydicarboxylic acid (CHEBI:35114)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 29405QVM5W
- CAS number
- Not Available
- InChI Key
- RNQHMTFBUSSBJQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)
- IUPAC Name
- 2-hydroxy-3-(propan-2-yl)butanedioic acid
- SMILES
- CC(C)C(C(O)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
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 83.3 mg/mL ALOGPS logP 0.28 ALOGPS logP 0.16 Chemaxon logS -0.33 ALOGPS pKa (Strongest Acidic) 3.68 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 38.6 m3·mol-1 Chemaxon Polarizability 16.4 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 + 0.6224 Blood Brain Barrier + 0.7236 Caco-2 permeable - 0.8392 P-glycoprotein substrate Non-substrate 0.6689 P-glycoprotein inhibitor I Non-inhibitor 0.958 P-glycoprotein inhibitor II Non-inhibitor 0.9708 Renal organic cation transporter Non-inhibitor 0.9691 CYP450 2C9 substrate Non-substrate 0.8489 CYP450 2D6 substrate Non-substrate 0.9047 CYP450 3A4 substrate Non-substrate 0.6772 CYP450 1A2 substrate Non-inhibitor 0.9618 CYP450 2C9 inhibitor Non-inhibitor 0.7235 CYP450 2D6 inhibitor Non-inhibitor 0.9486 CYP450 2C19 inhibitor Non-inhibitor 0.9661 CYP450 3A4 inhibitor Non-inhibitor 0.8998 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9851 Ames test Non AMES toxic 0.9387 Carcinogenicity Non-carcinogens 0.6052 Biodegradation Ready biodegradable 0.8725 Rat acute toxicity 1.5818 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9949 hERG inhibition (predictor II) Non-inhibitor 0.9704
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.1697443 predictedDarkChem Lite v0.1.0 [M-H]- 129.91815 predictedDeepCCS 1.0 (2019) [M+H]+ 140.2622443 predictedDarkChem Lite v0.1.0 [M+H]+ 133.74733 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.8619443 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.94308 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIsocitrate dehydrogenase [NADP]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Nad binding
- Specific Function
- Not Available
- Gene Name
- icd
- Uniprot ID
- P08200
- Uniprot Name
- Isocitrate dehydrogenase [NADP]
- Molecular Weight
- 45756.335 Da
References
2. Details3-isopropylmalate dehydrogenase
- Kind
- Protein
- Organism
- Thiobacillus ferrooxidans
- Pharmacological action
- Unknown
- General Function
- Nad binding
- Specific Function
- Catalyzes the oxidation of 3-carboxy-2-hydroxy-4-methylpentanoate (3-isopropylmalate) to 3-carboxy-4-methyl-2-oxopentanoate. The product decarboxylates to 4-methyl-2 oxopentanoate. Can also use D-m...
- Gene Name
- leuB
- Uniprot ID
- Q56268
- Uniprot Name
- 3-isopropylmalate dehydrogenase
- Molecular Weight
- 38461.785 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52