OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
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Identification
- Generic Name
- OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
- DrugBank Accession Number
- DB08368
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 290.2665
Monoisotopic: 290.100167552 - Chemical Formula
- C12H18O8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarboxypeptidase A1 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. 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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Tetracarboxylic acids and derivatives
- Direct Parent
- Tetracarboxylic acids and derivatives
- Alternative Parents
- Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Tetracarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UEYGDIASMOPQFG-XLPZGREQSA-N
- InChI
- InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1
- IUPAC Name
- (1S,3R,5R)-1-methylheptane-1,3,5,7-tetracarboxylic acid
- SMILES
- [H][C@](C)(C[C@]([H])(C[C@@]([H])(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24832027
- PubChem Substance
- 99444839
- ChemSpider
- 25058023
- ZINC
- ZINC000016052584
- PDBe Ligand
- PAY
- PDB Entries
- 2v77
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 2.89 mg/mL ALOGPS logP 0.1 ALOGPS logP 0.81 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.33 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 149.2 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 63.6 m3·mol-1 Chemaxon Polarizability 27.23 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 + 0.7398 Blood Brain Barrier + 0.816 Caco-2 permeable + 0.5204 P-glycoprotein substrate Non-substrate 0.6014 P-glycoprotein inhibitor I Non-inhibitor 0.9745 P-glycoprotein inhibitor II Non-inhibitor 0.8458 Renal organic cation transporter Non-inhibitor 0.9427 CYP450 2C9 substrate Non-substrate 0.8072 CYP450 2D6 substrate Non-substrate 0.8922 CYP450 3A4 substrate Non-substrate 0.6804 CYP450 1A2 substrate Non-inhibitor 0.7114 CYP450 2C9 inhibitor Non-inhibitor 0.9457 CYP450 2D6 inhibitor Non-inhibitor 0.9688 CYP450 2C19 inhibitor Non-inhibitor 0.9772 CYP450 3A4 inhibitor Non-inhibitor 0.9463 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9918 Ames test Non AMES toxic 0.9748 Carcinogenicity Non-carcinogens 0.8167 Biodegradation Ready biodegradable 0.8391 Rat acute toxicity 1.6551 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9358 hERG inhibition (predictor II) Non-inhibitor 0.9308
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0007-1290000000-383167f053841cca8229 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0090000000-578498000bf093c02fa8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-059j-0390000000-393ec047a11ff4afb677 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-1920000000-ba135c0e7a6c9d089eb4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-2950000000-a9f0e6721330d29c56de Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01rj-8920000000-a760011ea5af8b0291bf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f7a-9810000000-fdd541f1ab07843a8554 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.53827 predictedDeepCCS 1.0 (2019) [M+H]+ 164.93384 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.61552 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarboxypeptidase A1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Carboxypeptidase that catalyzes the release of a C-terminal amino acid, but has little or no action with -Asp, -Glu, -Arg, -Lys or -Pro.
- Gene Name
- CPA1
- Uniprot ID
- P15085
- Uniprot Name
- Carboxypeptidase A1
- Molecular Weight
- 47139.86 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 21:31 / Updated at June 12, 2020 16:52