Glucaric acid
Identification
- Name
- Glucaric acid
- Accession Number
- DB03603
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Glucaric acid (DB03603)
- Weight
- Average: 210.1388
Monoisotopic: 210.037567296 - Chemical Formula
- C6H10O8
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UGlucarate dehydratase Not Available Escherichia coli (strain K12) - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Glucuronic acid derivatives
- Alternative Parents
- Medium-chain hydroxy acids and derivatives / Medium-chain fatty acids / Hydroxy fatty acids / Beta hydroxy acids and derivatives / Monosaccharides / Dicarboxylic acids and derivatives / Alpha hydroxy acids and derivatives / Secondary alcohols / Polyols / Carboxylic acids show 3 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alpha-hydroxy acid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl show 10 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- glucaric acid (CHEBI:16002) / Dicarboxylic acids (LMFA01170108)
Chemical Identifiers
- UNII
- QLZ991V4A2
- CAS number
- 87-73-0
- InChI Key
- DSLZVSRJTYRBFB-LLEIAEIESA-N
- InChI
- InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
- IUPAC Name
- (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
- SMILES
- O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000663
- KEGG Compound
- C00767
- PubChem Compound
- 33037
- PubChem Substance
- 46506906
- ChemSpider
- 30577
- ChEBI
- 16002
- ZINC
- ZINC000005783661
- PDBe Ligand
- GKR
- Wikipedia
- Saccharic_acid
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 125.5 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 63.1 mg/mL ALOGPS logP -1.8 ALOGPS logP -3.1 ChemAxon logS -0.52 ALOGPS pKa (Strongest Acidic) 2.83 ChemAxon pKa (Strongest Basic) -3.7 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 155.52 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 38.14 m3·mol-1 ChemAxon Polarizability 16.8 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9294 Blood Brain Barrier + 0.7999 Caco-2 permeable - 0.8554 P-glycoprotein substrate Non-substrate 0.7723 P-glycoprotein inhibitor I Non-inhibitor 0.987 P-glycoprotein inhibitor II Non-inhibitor 0.9735 Renal organic cation transporter Non-inhibitor 0.9659 CYP450 2C9 substrate Non-substrate 0.8684 CYP450 2D6 substrate Non-substrate 0.9072 CYP450 3A4 substrate Non-substrate 0.77 CYP450 1A2 substrate Non-inhibitor 0.9174 CYP450 2C9 inhibitor Non-inhibitor 0.8917 CYP450 2D6 inhibitor Non-inhibitor 0.9442 CYP450 2C19 inhibitor Non-inhibitor 0.9567 CYP450 3A4 inhibitor Non-inhibitor 0.8913 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9889 Ames test Non AMES toxic 0.9243 Carcinogenicity Non-carcinogens 0.6955 Biodegradation Ready biodegradable 0.9831 Rat acute toxicity 1.6044 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9898 hERG inhibition (predictor II) Non-inhibitor 0.9752
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Catalyzes the dehydration of glucarate to 5-keto-4-deoxy-D-glucarate (5-kdGluc). Also acts on L-idarate.
- Gene Name
- gudD
- Uniprot ID
- P0AES2
- Uniprot Name
- Glucarate dehydratase
- Molecular Weight
- 49140.715 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52