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Dimenoxadol

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Overview

Structure
DrugBank ID
DB01461
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Dimenoxadol
DrugBank Accession Number
DB01461
Background

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.

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 327.4174
Monoisotopic: 327.183443671
Chemical Formula
C20H25NO3
Synonyms
  • Dimenossadolo
  • Dimenoxadol
  • Dimenoxadole
  • Dimenoxadolum
External IDs
  • ACSCN-9617
  • IDS-ND-011
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Pharmacology

Indication

Not Available

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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
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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Amine / Amino acid or derivatives / Aromatic homomonocyclic compound / Benzylether / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Diphenylmethane / Ether
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4D65PBX0VK
CAS number
509-78-4
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

References

Synthesis Reference

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

General References
Not Available
PubChem Compound
17036
PubChem Substance
46506064
ChemSpider
16137
ChEBI
135396
ChEMBL
CHEMBL2104309
ZINC
ZINC000001608965
Wikipedia
Dimenoxadol

Clinical Trials

Clinical Trials
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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, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-c45946ef5420d9c2687a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-0190000000-239fef67a3d456eec8ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hqi-2491000000-b379addbe0b703857acc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03yi-3490000000-95ba7c57cb8b799e3994
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3920000000-227c86b7057994486415
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-4590000000-f5d8c2497ecb284e26f1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.5117516
predicted
DarkChem Lite v0.1.0
[M-H]-180.16956
predicted
DeepCCS 1.0 (2019)
[M+H]+191.8739516
predicted
DarkChem Lite v0.1.0
[M+H]+182.52756
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.4017516
predicted
DarkChem Lite v0.1.0
[M+Na]+189.26137
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51