Heptanamide

Identification

Name
Heptanamide
Accession Number
DB02641  (EXPT01772)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-3819
Categories
Not Available
UNII
6QX6H3415T
CAS number
628-62-6
Weight
Average: 129.2001
Monoisotopic: 129.115364107
Chemical Formula
C7H15NO
InChI Key
AEDIXYWIVPYNBI-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)
IUPAC Name
heptanamide
SMILES
CCCCCCC(N)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULimonene-1,2-epoxide hydrolaseNot AvailableRhodococcus erythropolis
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

General References
Not Available
External Links
PubChem Compound
136449
PubChem Substance
46505072
ChemSpider
120220
ChEMBL
CHEMBL238502
HET
HPN
PDB Entries
1nww

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 Solubility3.79 mg/mLALOGPS
logP1.81ALOGPS
logP1.45ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)17.12ChemAxon
pKa (Strongest Basic)-0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.5 m3·mol-1ChemAxon
Polarizability15.7 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.9971
Caco-2 permeable+0.6033
P-glycoprotein substrateNon-substrate0.6568
P-glycoprotein inhibitor INon-inhibitor0.7917
P-glycoprotein inhibitor IINon-inhibitor0.968
Renal organic cation transporterNon-inhibitor0.8744
CYP450 2C9 substrateNon-substrate0.844
CYP450 2D6 substrateNon-substrate0.7363
CYP450 3A4 substrateNon-substrate0.6484
CYP450 1A2 substrateInhibitor0.736
CYP450 2C9 inhibitorNon-inhibitor0.9271
CYP450 2D6 inhibitorNon-inhibitor0.9281
CYP450 2C19 inhibitorNon-inhibitor0.8907
CYP450 3A4 inhibitorNon-inhibitor0.9566
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.834
Ames testNon AMES toxic0.9545
CarcinogenicityNon-carcinogens0.7024
BiodegradationReady biodegradable0.5722
Rat acute toxicity2.2480 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9758
hERG inhibition (predictor II)Non-inhibitor0.8638
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty amides
Direct Parent
Fatty amides
Alternative Parents
Primary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Fatty amide / Primary carboxylic acid amide / Carboxamide group / Carboxylic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Rhodococcus erythropolis
Pharmacological action
Unknown
General Function
Limonene-1,2-epoxide hydrolase activity
Specific Function
Catalyzes the conversion of limonene-1,2-epoxide to limonene-1,2-diol. Can use both the (-) and (+) isomers of limonene-1,2-epoxide as substrates and also has some activity with 1-methylcyclohexene...
Gene Name
limA
Uniprot ID
Q9ZAG3
Uniprot Name
Limonene-1,2-epoxide hydrolase
Molecular Weight
16520.47 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 November 02, 2018 05:20