3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
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Overview
- DrugBank ID
- DB07517
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
- DrugBank Accession Number
- DB07517
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 240.2524
Monoisotopic: 240.099773622 - Chemical Formula
- C12H16O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Furanoid fatty acids
- Alternative Parents
- Furoic acids / Furan-3-carboxylic acids / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Oxacyclic compounds / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic heteromonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Furan / Furan-3-carboxylic acid / Furan-3-carboxylic acid or derivatives / Furanoid fatty acid / Furoic acid
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- dicarboxylic acid, furoic acid (CHEBI:41254) / Heterocyclic fatty acids (LMFA01150004)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- JTU41879GF
- CAS number
- Not Available
- InChI Key
- WMCQWXZMVIETAO-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
- IUPAC Name
- 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
- SMILES
- CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0061112
- PubChem Compound
- 123979
- PubChem Substance
- 99443988
- ChemSpider
- 110498
- ChEBI
- 41254
- ChEMBL
- CHEMBL1231562
- ZINC
- ZINC000005844289
- PDBe Ligand
- C1F
- PDB Entries
- 2bxa
Clinical Trials
- Clinical Trials
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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 0.217 mg/mL ALOGPS logP 1.68 ALOGPS logP 2.3 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.87 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.74 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 61.08 m3·mol-1 Chemaxon Polarizability 25.26 Å3 Chemaxon Number of Rings 1 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 + 0.9396 Blood Brain Barrier + 0.9125 Caco-2 permeable + 0.5 P-glycoprotein substrate Substrate 0.5643 P-glycoprotein inhibitor I Non-inhibitor 0.9039 P-glycoprotein inhibitor II Non-inhibitor 0.6157 Renal organic cation transporter Non-inhibitor 0.9137 CYP450 2C9 substrate Non-substrate 0.8292 CYP450 2D6 substrate Non-substrate 0.8536 CYP450 3A4 substrate Non-substrate 0.5869 CYP450 1A2 substrate Non-inhibitor 0.6816 CYP450 2C9 inhibitor Non-inhibitor 0.8566 CYP450 2D6 inhibitor Non-inhibitor 0.9451 CYP450 2C19 inhibitor Non-inhibitor 0.8543 CYP450 3A4 inhibitor Non-inhibitor 0.7517 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9371 Ames test Non AMES toxic 0.9141 Carcinogenicity Non-carcinogens 0.8831 Biodegradation Ready biodegradable 0.844 Rat acute toxicity 2.7725 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9507 hERG inhibition (predictor II) Non-inhibitor 0.9043
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.5444656 predictedDarkChem Lite v0.1.0 [M-H]- 163.5385656 predictedDarkChem Lite v0.1.0 [M-H]- 157.44347 predictedDeepCCS 1.0 (2019) [M+H]+ 160.8195656 predictedDarkChem Lite v0.1.0 [M+H]+ 162.0136656 predictedDarkChem Lite v0.1.0 [M+H]+ 159.80147 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.8851656 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.2085656 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.13322 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsAlbumin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Binds water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs (Probable). Its main function is the regulation of the colloidal osmotic pressure of blood (Probable). Major zinc transporter in plasma, typically binds about 80% of all plasma zinc (PubMed:19021548). Major calcium and magnesium transporter in plasma, binds approximately 45% of circulating calcium and magnesium in plasma (By similarity). Potentially has more than two calcium-binding sites and might additionally bind calcium in a non-specific manner (By similarity). The shared binding site between zinc and calcium at residue Asp-273 suggests a crosstalk between zinc and calcium transport in the blood (By similarity). The rank order of affinity is zinc > calcium > magnesium (By similarity). Binds to the bacterial siderophore enterobactin and inhibits enterobactin-mediated iron uptake of E.coli from ferric transferrin, and may thereby limit the utilization of iron and growth of enteric bacteria such as E.coli (PubMed:6234017). Does not prevent iron uptake by the bacterial siderophore aerobactin (PubMed:6234017)
- Specific Function
- antioxidant activity
- Gene Name
- ALB
- Uniprot ID
- P02768
- Uniprot Name
- Albumin
- Molecular Weight
- 69365.94 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 21:23 / Updated at June 12, 2020 16:52