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Identification
NameN-Heptylformamide
Accession NumberDB04105  (EXPT01771)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 143.2267
Monoisotopic: 143.131014171
Chemical FormulaC8H17NO
InChI KeyYAUHDTOEJHVKJO-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
Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentSecondary carboxylic acid amides
Alternative Parents
Substituents
  • Secondary carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrateNon-inhibitor0.8624
CYP450 2D6 substrateNon-inhibitor0.8998
CYP450 2C19 substrateNon-inhibitor0.893
CYP450 3A4 substrateNon-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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Alcohol dehydrogenase 1B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alcohol dehydrogenase 1B P00325 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23