Heptanoic acid
Star0
Identification
- Generic Name
- Heptanoic acid
- DrugBank Accession Number
- DB02938
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Investigational
- Structure
- Weight
- Average: 130.1849
Monoisotopic: 130.099379692 - Chemical Formula
- C7H14O2
- Synonyms
- Enanthic acid
- Enanthylic acid
- Heptanoic acid
- Heptoic acid
- Heptylic acid
- n-Heptanoic acid
- n-Heptoic acid
- n-Heptylic acid
- Oenanthic acid
- Oenanthylic acid
- External IDs
- FEMA NO. 3348
- NSC-2192
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase A2 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- medium-chain fatty acid, straight-chain saturated fatty acid (CHEBI:45571) / Straight chain fatty acids (C17714) / Straight chain fatty acids (LMFA01010007)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- THE3YNP39D
- CAS number
- 111-14-8
- InChI Key
- MNWFXJYAOYHMED-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
- IUPAC Name
- heptanoic acid
- SMILES
- CCCCCCC(O)=O
References
- Synthesis Reference
Umberto Valcavi, Sergio Innocenti, Enrico Bosone, Paolo Farina, Vittorio Marotta, Gianbattista Zabban, "Process for preparing 7-(2-hexyl-5-hydroxy-cyclopentyl)-heptanoic acid." U.S. Patent US4894473, issued September, 1985.
US4894473- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000666
- KEGG Compound
- C17714
- PubChem Compound
- 8094
- PubChem Substance
- 46505604
- ChemSpider
- 7803
- 991260
- ChEBI
- 45571
- ChEMBL
- CHEMBL320358
- ZINC
- ZINC000001577199
- PDBe Ligand
- SHV
- Wikipedia
- Heptanoic_acid
- PDB Entries
- 1po8 / 4q95 / 4rw3 / 5xna / 6bba / 6pmd / 7xu8
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1, 2 Withdrawn Basic Science Glucose Transporter Type 1 Deficiency Syndrome (Glut1 DS) 1 Not Available No Longer Available Not Available Glucose Transporter Type 1 Deficiency Syndrome (Glut1 DS) 1
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 2.98 mg/mL ALOGPS logP 2.41 ALOGPS logP 2.26 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 5.15 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 35.67 m3·mol-1 Chemaxon Polarizability 15.33 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9888 Blood Brain Barrier + 0.9488 Caco-2 permeable + 0.8326 P-glycoprotein substrate Non-substrate 0.6321 P-glycoprotein inhibitor I Non-inhibitor 0.9598 P-glycoprotein inhibitor II Non-inhibitor 0.9277 Renal organic cation transporter Non-inhibitor 0.9266 CYP450 2C9 substrate Non-substrate 0.7886 CYP450 2D6 substrate Non-substrate 0.8956 CYP450 3A4 substrate Non-substrate 0.6982 CYP450 1A2 substrate Inhibitor 0.8326 CYP450 2C9 inhibitor Non-inhibitor 0.8808 CYP450 2D6 inhibitor Non-inhibitor 0.9554 CYP450 2C19 inhibitor Non-inhibitor 0.9578 CYP450 3A4 inhibitor Non-inhibitor 0.9484 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9647 Ames test Non AMES toxic 0.9865 Carcinogenicity Non-carcinogens 0.6452 Biodegradation Ready biodegradable 0.8795 Rat acute toxicity 1.3275 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9322 hERG inhibition (predictor II) Non-inhibitor 0.8868
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.6188665 predictedDarkChem Lite v0.1.0 [M-H]- 130.4970665 predictedDarkChem Lite v0.1.0 [M-H]- 130.5859665 predictedDarkChem Lite v0.1.0 [M-H]- 130.5185665 predictedDarkChem Lite v0.1.0 [M-H]- 138.03407 predictedDeepCCS 1.0 (2019) [M+H]+ 140.89046 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.4179 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsPhospholipase A2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
- Gene Name
- PLA2G1B
- Uniprot ID
- P04054
- Uniprot Name
- Phospholipase A2
- Molecular Weight
- 16359.535 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52