NAV

N-Heptylformamide

Identification

Generic Name
N-Heptylformamide
DrugBank Accession Number
DB04105
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 143.2267
Monoisotopic: 143.131014171
Chemical Formula
C8H17NO
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1BNot AvailableHumans
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
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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 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
PubChem Compound
347402
PubChem Substance
46509013
ChemSpider
308252
BindingDB
50064266
ChEMBL
CHEMBL43719
ZINC
ZINC000001598919
PDBe Ligand
HPL
PDB Entries
1u3v

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.73 mg/mLALOGPS
logP2.26ALOGPS
logP1.8Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)16.88Chemaxon
pKa (Strongest Basic)-0.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.1 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity42.55 m3·mol-1Chemaxon
Polarizability17.99 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.997
Blood Brain Barrier+0.9919
Caco-2 permeable+0.7556
P-glycoprotein substrateNon-substrate0.5502
P-glycoprotein inhibitor INon-inhibitor0.8171
P-glycoprotein inhibitor IINon-inhibitor0.747
Renal organic cation transporterNon-inhibitor0.7708
CYP450 2C9 substrateNon-substrate0.8133
CYP450 2D6 substrateNon-substrate0.5778
CYP450 3A4 substrateNon-substrate0.6705
CYP450 1A2 substrateInhibitor0.5362
CYP450 2C9 inhibitorNon-inhibitor0.8624
CYP450 2D6 inhibitorNon-inhibitor0.8998
CYP450 2C19 inhibitorNon-inhibitor0.893
CYP450 3A4 inhibitorNon-inhibitor0.9505
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7917
Ames testNon AMES toxic0.9164
CarcinogenicityNon-carcinogens0.581
BiodegradationReady biodegradable0.601
Rat acute toxicity1.7873 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8713
hERG inhibition (predictor II)Non-inhibitor0.7699
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Alcohol 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52