Etonitazene

Identification

Name
Etonitazene
Accession Number
DB01462
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
BA-20684 / IDS-NE-006 / NIH 7607
Categories
Not Available
UNII
9U3GT3353T
CAS number
911-65-9
Weight
Average: 396.4827
Monoisotopic: 396.216140782
Chemical Formula
C22H28N4O3
InChI Key
PXDBZSCGSQSKST-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
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
13493
PubChem Substance
46508885
ChemSpider
12908
BindingDB
50013847
ChEMBL
CHEMBL312040
IUPHAR
1624
Guide to Pharmacology
GtP Drug Page
Wikipedia
Etonitazene

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 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 RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 inhibitorNon-inhibitor0.767
CYP450 2D6 inhibitorNon-inhibitor0.58
CYP450 2C19 inhibitorNon-inhibitor0.7668
CYP450 3A4 inhibitorInhibitor0.5447
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
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 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 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).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Phenoxy compounds / Phenol ethers / Nitroaromatic compounds / Alkyl aryl ethers / N-substituted imidazoles / Heteroaromatic compounds / Trialkylamines / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds
show 3 more
Substituents
Benzimidazole / Phenoxy compound / Nitroaromatic compound / Phenol ether / Alkyl aryl ether / Monocyclic benzene moiety / N-substituted imidazole / Benzenoid / Azole / Imidazole
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on December 01, 2017 14:43