Dimenoxadol

Identification

Name
Dimenoxadol
Accession Number
DB01461
Type
Small Molecule
Groups
Experimental, Illicit
Description

Dimenoxadol is an opioid analgesic which produces typical opioid effects such as analgesia and sedation. It is structurally similar to methadone and is a benzilic acid derivative. In the United States it is classified as a Schedule I controlled drug.

Structure
Thumb
Synonyms
  • dimenoxadole
  • estocin
External IDs
IDS-ND-011
Categories
UNII
4D65PBX0VK
CAS number
509-78-4
Weight
Average: 327.4174
Monoisotopic: 327.183443671
Chemical Formula
C20H25NO3
InChI Key
RHUWRJWFHUKVED-UHFFFAOYSA-N
InChI
InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3
IUPAC Name
2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenylacetate
SMILES
CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=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

Synthesis Reference

https://www.erowid.org/archive/rhodium/chemistry/dimenoxadol.html

General References
Not Available
External Links
PubChem Compound
17036
PubChem Substance
46506064
ChemSpider
16137
ChEBI
135396
ChEMBL
CHEMBL2104309

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 Solubility0.0304 mg/mLALOGPS
logP3.43ALOGPS
logP3.72ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity95.77 m3·mol-1ChemAxon
Polarizability36.51 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9929
Blood Brain Barrier+0.8321
Caco-2 permeable+0.7325
P-glycoprotein substrateSubstrate0.7379
P-glycoprotein inhibitor IInhibitor0.7434
P-glycoprotein inhibitor IINon-inhibitor0.7755
Renal organic cation transporterInhibitor0.5117
CYP450 2C9 substrateNon-substrate0.8201
CYP450 2D6 substrateNon-substrate0.7281
CYP450 3A4 substrateSubstrate0.6667
CYP450 1A2 substrateInhibitor0.5648
CYP450 2C9 inhibitorNon-inhibitor0.7985
CYP450 2D6 inhibitorInhibitor0.8177
CYP450 2C19 inhibitorNon-inhibitor0.8132
CYP450 3A4 inhibitorInhibitor0.5224
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5328
Ames testNon AMES toxic0.9182
CarcinogenicityCarcinogens 0.513
BiodegradationNot ready biodegradable0.9472
Rat acute toxicity2.7711 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.957
hERG inhibition (predictor II)Inhibitor0.5936
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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Benzylethers / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Dialkyl ethers / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Diphenylmethane / Benzylether / Amino acid or derivatives / Carboxylic acid ester / Tertiary amine / Tertiary aliphatic amine / Carboxylic acid derivative / Dialkyl ether / Ether / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

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