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Identification
NameN-Heptylformamide
Accession NumberDB04105  (EXPT01771)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassCarboxylic Acid Derivatives
Direct parentSecondary Carboxylic Acid Amides
Alternative parentsPolyamines; Carboxylic Acids
Substituentscarboxylic acid; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the 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).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
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 substrate Non-inhibitor 0.8624
CYP450 2D6 substrate Non-inhibitor 0.8998
CYP450 2C19 substrate Non-inhibitor 0.893
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.73ALOGPS
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
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound347402
PubChem Substance46509013
HETHPL
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