N-Heptylformamide
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Identification
- Generic Name
- N-Heptylformamide
- DrugBank Accession Number
- DB04105
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 143.2267
Monoisotopic: 143.131014171 - Chemical Formula
- C8H17NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Affected organisms
- 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
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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) -0.99 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 splash10-0a6r-9000000000-8daf018c19cb4357c5f7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-066s-9000000000-57cb4f97fd3f8d2c1016 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9500000000-dc385c76122a4704502c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-9500000000-16b076ceb7c3d2eeb2fd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-914e3e0dc5674a94097c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-334048db2df6c1e6d2fb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-a85fb4657342c2fbdab1 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]- 137.9193719 predictedDarkChem Lite v0.1.0 [M-H]- 138.40572 predictedDeepCCS 1.0 (2019) [M+H]+ 138.4016719 predictedDarkChem Lite v0.1.0 [M+H]+ 140.42708 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.7074719 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.22829 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlcohol dehydrogenase 1B
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52