N-Heptylformamide
Identification
- Name
- N-Heptylformamide
- Accession Number
- DB04105
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Heptylformamide (DB04105)
- Weight
- Average: 143.2267
Monoisotopic: 143.131014171 - Chemical Formula
- C8H17NO
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UAlcohol dehydrogenase 1B 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
Learn about our commercial Adverse Effects data.
Learn More- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acid derivatives
- Direct Parent
- Secondary carboxylic acid amides
- Alternative Parents
- Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound / Secondary carboxylic acid amide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- E80SN819M5
- CAS number
- Not Available
- InChI Key
- YAUHDTOEJHVKJO-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)
- IUPAC Name
- N-heptylformamide
- SMILES
- CCCCCCCNC=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 347402
- PubChem Substance
- 46509013
- ChemSpider
- 308252
- BindingDB
- 50064266
- ChEMBL
- CHEMBL43719
- ZINC
- ZINC000001598919
- PDBe Ligand
- HPL
- PDB Entries
- 1u3v
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 1.73 mg/mL ALOGPS logP 2.26 ALOGPS logP 1.8 ChemAxon logS -1.9 ALOGPS pKa (Strongest Acidic) 16.88 ChemAxon pKa (Strongest Basic) -0.38 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 29.1 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 42.55 m3·mol-1 ChemAxon Polarizability 17.99 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 + 0.997 Blood Brain Barrier + 0.9919 Caco-2 permeable + 0.7556 P-glycoprotein substrate Non-substrate 0.5502 P-glycoprotein inhibitor I Non-inhibitor 0.8171 P-glycoprotein inhibitor II Non-inhibitor 0.747 Renal organic cation transporter Non-inhibitor 0.7708 CYP450 2C9 substrate Non-substrate 0.8133 CYP450 2D6 substrate Non-substrate 0.5778 CYP450 3A4 substrate Non-substrate 0.6705 CYP450 1A2 substrate Inhibitor 0.5362 CYP450 2C9 inhibitor Non-inhibitor 0.8624 CYP450 2D6 inhibitor Non-inhibitor 0.8998 CYP450 2C19 inhibitor Non-inhibitor 0.893 CYP450 3A4 inhibitor Non-inhibitor 0.9505 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7917 Ames test Non AMES toxic 0.9164 Carcinogenicity Non-carcinogens 0.581 Biodegradation Ready biodegradable 0.601 Rat acute toxicity 1.7873 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8713 hERG inhibition (predictor II) Non-inhibitor 0.7699
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- ADH1B
- Uniprot ID
- P00325
- Uniprot Name
- Alcohol dehydrogenase 1B
- Molecular Weight
- 39854.21 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 07:24 / Updated on June 12, 2020 10:52