Heptanamide
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Identification
- Generic Name
- Heptanamide
- DrugBank Accession Number
- DB02641
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 129.2001
Monoisotopic: 129.115364107 - Chemical Formula
- C7H15NO
- Synonyms
- Not Available
- External IDs
- NSC-3819
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULimonene-1,2-epoxide hydrolase Not Available Rhodococcus erythropolis - 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 fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty amides
- Direct Parent
- Fatty amides
- Alternative Parents
- Primary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty amide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6QX6H3415T
- CAS number
- 628-62-6
- InChI Key
- AEDIXYWIVPYNBI-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)
- IUPAC Name
- heptanamide
- SMILES
- CCCCCCC(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 136449
- PubChem Substance
- 46505072
- ChemSpider
- 120220
- ChEMBL
- CHEMBL238502
- ZINC
- ZINC000001672870
- PDBe Ligand
- HPN
- PDB Entries
- 1nww
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 3.79 mg/mL ALOGPS logP 1.81 ALOGPS logP 1.45 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 17.12 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.09 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 37.5 m3·mol-1 Chemaxon Polarizability 15.7 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 + 0.9954 Blood Brain Barrier + 0.9971 Caco-2 permeable + 0.6033 P-glycoprotein substrate Non-substrate 0.6568 P-glycoprotein inhibitor I Non-inhibitor 0.7917 P-glycoprotein inhibitor II Non-inhibitor 0.968 Renal organic cation transporter Non-inhibitor 0.8744 CYP450 2C9 substrate Non-substrate 0.844 CYP450 2D6 substrate Non-substrate 0.7363 CYP450 3A4 substrate Non-substrate 0.6484 CYP450 1A2 substrate Inhibitor 0.736 CYP450 2C9 inhibitor Non-inhibitor 0.9271 CYP450 2D6 inhibitor Non-inhibitor 0.9281 CYP450 2C19 inhibitor Non-inhibitor 0.8907 CYP450 3A4 inhibitor Non-inhibitor 0.9566 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.834 Ames test Non AMES toxic 0.9545 Carcinogenicity Non-carcinogens 0.7024 Biodegradation Ready biodegradable 0.5722 Rat acute toxicity 2.2480 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9758 hERG inhibition (predictor II) Non-inhibitor 0.8638
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9000000000-50ea945ca64dfed0a2f0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-9638cd19755314feee97 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-c639cb206d401e4954cc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-9600000000-204d4231739ca3bafad6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-2fca651cf74e32824dfa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-7804b8fb1596ee856ba6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-cd1dbabef23d614f68bd 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]- 131.2806696 predictedDarkChem Lite v0.1.0 [M-H]- 131.3667696 predictedDarkChem Lite v0.1.0 [M-H]- 138.64056 predictedDeepCCS 1.0 (2019) [M+H]+ 132.7230696 predictedDarkChem Lite v0.1.0 [M+H]+ 132.5161696 predictedDarkChem Lite v0.1.0 [M+H]+ 140.63988 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.4227696 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.8379696 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.0422 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLimonene-1,2-epoxide hydrolase
- Kind
- Protein
- Organism
- Rhodococcus erythropolis
- Pharmacological action
- Unknown
- General Function
- Limonene-1,2-epoxide hydrolase activity
- Specific Function
- Catalyzes the conversion of limonene-1,2-epoxide to limonene-1,2-diol. Can use both the (-) and (+) isomers of limonene-1,2-epoxide as substrates and also has some activity with 1-methylcyclohexene...
- Gene Name
- limA
- Uniprot ID
- Q9ZAG3
- Uniprot Name
- Limonene-1,2-epoxide hydrolase
- Molecular Weight
- 16520.47 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44