You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameEtonitazene
Accession NumberDB01462
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number911-65-9
WeightAverage: 396.4827
Monoisotopic: 396.216140782
Chemical FormulaC22H28N4O3
InChI KeyPXDBZSCGSQSKST-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
IUPAC Name
(2-{2-[(4-ethoxyphenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine
SMILES
CCOC1=CC=C(CC2=NC3=C(C=CC(=C3)[N+]([O-])=O)N2CCN(CC)CC)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzimidazoles
SubclassNot Available
Direct parentBenzimidazoles
Alternative parentsNitrobenzenes; Phenol Ethers; Alkyl Aryl Ethers; N-substituted Imidazoles; Nitronic Acids; Tertiary Amines; Nitro Compounds; Polyamines; Organic Oxoazanium Compounds
Substituentsphenol ether; alkyl aryl ether; n-substituted imidazole; benzene; imidazole; azole; nitro compound; nitronic acid; tertiary amine; organic oxoazanium; polyamine; ether; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
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 + 1.0
Blood Brain Barrier + 0.9798
Caco-2 permeable - 0.5464
P-glycoprotein substrate Substrate 0.8023
P-glycoprotein inhibitor I Inhibitor 0.6379
P-glycoprotein inhibitor II Inhibitor 0.7846
Renal organic cation transporter Inhibitor 0.5472
CYP450 2C9 substrate Non-substrate 0.8289
CYP450 2D6 substrate Non-substrate 0.7769
CYP450 3A4 substrate Substrate 0.6222
CYP450 1A2 substrate Non-inhibitor 0.6542
CYP450 2C9 substrate Non-inhibitor 0.767
CYP450 2D6 substrate Non-inhibitor 0.58
CYP450 2C19 substrate Non-inhibitor 0.7668
CYP450 3A4 substrate Inhibitor 0.5447
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8704
Ames test AMES toxic 0.7522
Carcinogenicity Non-carcinogens 0.7707
Biodegradation Not ready biodegradable 0.9845
Rat acute toxicity 2.6746 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.8465
hERG inhibition (predictor II) Inhibitor 0.6354
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.21e-02 g/lALOGPS
logP4.99ALOGPS
logP4.31ChemAxon
logS-4.5ALOGPS
pKa (strongest basic)9.63ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count0ChemAxon
polar surface area76.11ChemAxon
rotatable bond count10ChemAxon
refractivity115.08ChemAxon
polarizability44.62ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound13493
PubChem Substance46508885
ChemSpider12908
BindingDB50013847
IUPHAR1624
Guide to Pharmacology1624
WikipediaEtonitazene
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
comments powered by Disqus
Drug created on July 31, 2007 07:09 / Updated on September 16, 2013 17:14