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Denatonium

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Identification

Generic Name
Denatonium
DrugBank Accession Number
DB18588
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 325.475
Monoisotopic: 325.227439982
Chemical Formula
C21H29N2O
Synonyms
  • Benzenemethanaminium, n-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethyl
  • Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium
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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
Not Available
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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Denatonium acetate monohydrateYE84H43CRFNot AvailableGNXLNAUMSDPCGP-UHFFFAOYSA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
4IK22DF4OU
CAS number
47324-98-1
InChI Key
ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
InChI
InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1
IUPAC Name
benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium
SMILES
CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1

References

General References
Not Available
ChemSpider
14735
RxNav
1546417
ChEBI
95255
ChEMBL
CHEMBL1738972
ZINC
ZINC000001601437
PDBe Ligand
WK3
Wikipedia
Denatonium
PDB Entries
8eiz

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentObesity1somestatusstop reasonjust information to hide
2CompletedTreatmentObesity / Post-gastrointestinal bypass surgery / Weight Gain1somestatusstop reasonjust information to hide
2RecruitingTreatmentPrader-Willi Syndrome1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
logP0.41Chemaxon
pKa (Strongest Acidic)12.14Chemaxon
pKa (Strongest Basic)-5.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.1 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity114.46 m3·mol-1Chemaxon
Polarizability37.57 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at October 03, 2023 22:01 / Updated at September 13, 2024 02:38