NAV

Heptanamide

Identification

Generic Name
Heptanamide
DrugBank Accession Number
DB02641
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 129.2001
Monoisotopic: 129.115364107
Chemical Formula
C7H15NO
Synonyms
Not Available
External IDs
  • NSC-3819
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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 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
Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty amide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6QX6H3415T
CAS number
628-62-6
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

References

General References
Not Available
PubChem Compound
136449
PubChem Substance
46505072
ChemSpider
120220
ChEMBL
CHEMBL238502
ZINC
ZINC000001672870
PDBe Ligand
HPN
PDB Entries
1nww

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 Solubility3.79 mg/mLALOGPS
logP1.81ALOGPS
logP1.45Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)17.12Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
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-MSsplash10-0006-9000000000-50ea945ca64dfed0a2f0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-9638cd19755314feee97
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-c639cb206d401e4954cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9600000000-204d4231739ca3bafad6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-2fca651cf74e32824dfa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7804b8fb1596ee856ba6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-cd1dbabef23d614f68bd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-131.2806696
predicted
DarkChem Lite v0.1.0
[M-H]-131.3667696
predicted
DarkChem Lite v0.1.0
[M-H]-138.64056
predicted
DeepCCS 1.0 (2019)
[M+H]+132.7230696
predicted
DarkChem Lite v0.1.0
[M+H]+132.5161696
predicted
DarkChem Lite v0.1.0
[M+H]+140.63988
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.4227696
predicted
DarkChem Lite v0.1.0
[M+Na]+131.8379696
predicted
DarkChem Lite v0.1.0
[M+Na]+149.0422
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Limonene-1,2-epoxide hydrolase
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. [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 August 01, 2020 13:44