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Identification
NameEtonitazene
Accession NumberDB01462
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 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).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Organic nitro compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic nitrite
  • C-nitro compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Ether
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9798
Caco-2 permeable-0.5464
P-glycoprotein substrateSubstrate0.8023
P-glycoprotein inhibitor IInhibitor0.6379
P-glycoprotein inhibitor IIInhibitor0.7846
Renal organic cation transporterInhibitor0.5472
CYP450 2C9 substrateNon-substrate0.8289
CYP450 2D6 substrateNon-substrate0.7769
CYP450 3A4 substrateSubstrate0.6222
CYP450 1A2 substrateNon-inhibitor0.6542
CYP450 2C9 substrateNon-inhibitor0.767
CYP450 2D6 substrateNon-inhibitor0.58
CYP450 2C19 substrateNon-inhibitor0.7668
CYP450 3A4 substrateInhibitor0.5447
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8704
Ames testAMES toxic0.7522
CarcinogenicityNon-carcinogens0.7707
BiodegradationNot ready biodegradable0.9845
Rat acute toxicity2.6746 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8465
hERG inhibition (predictor II)Inhibitor0.6354
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0121 mg/mLALOGPS
logP4.99ALOGPS
logP4.31ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)9.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area76.11 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity115.08 m3·mol-1ChemAxon
Polarizability44.62 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on July 31, 2007 07:09 / Updated on September 16, 2013 17:14