N-Heptylformamide

Identification

Name
N-Heptylformamide
Accession Number
DB04105  (EXPT01771)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
Not Available
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 143.2267
Monoisotopic: 143.131014171
Chemical Formula
C8H17NO
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1BNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference
Not Available
General References
Not Available
External Links
PubChem Compound
347402
PubChem Substance
46509013
ChemSpider
308252
BindingDB
50064266
ChEMBL
CHEMBL43719
HET
HPL
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
Not Available

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)-0.38ChemAxon
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 LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of chemical entities 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
Chemical entities
Super Class
Organic compounds
Class
Organic acids and derivatives
Sub Class
Carboxylic acids and derivatives
Direct Parent
Secondary carboxylic acid amides
Alternative Parents
Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Secondary carboxylic acid amide / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound / Carbonyl group / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:13