Betacetylmethadol

Identification

Name
Betacetylmethadol
Accession Number
DB01522
Type
Small Molecule
Groups
Experimental, Illicit
Description

A narcotic analgesic with a long onset and duration of action. It is used mainly in the treatment of narcotic dependence. [PubChem]

Structure
Thumb
Synonyms
Not Available
External IDs
IDS-NB-003
Categories
Not Available
UNII
905GLN509G
CAS number
17199-59-6
Weight
Average: 353.4977
Monoisotopic: 353.235479241
Chemical Formula
C23H31NO2
InChI Key
XBMIVRRWGCYBTQ-GCJKJVERSA-N
InChI
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22+/m1/s1
IUPAC Name
(3S,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate
SMILES
CC[C@H](OC(C)=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

Pharmacology

Indication
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
62710
PubChem Substance
46508290
ChemSpider
56457
ChEMBL
CHEMBL2105619
Wikipedia
Betacetylmethadol

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 Solubility0.00179 mg/mLALOGPS
logP4.78ALOGPS
logP4.88ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)9.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity117.86 m3·mol-1ChemAxon
Polarizability40.93 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9965
Blood Brain Barrier+0.9648
Caco-2 permeable+0.7459
P-glycoprotein substrateSubstrate0.5822
P-glycoprotein inhibitor IInhibitor0.8472
P-glycoprotein inhibitor IINon-inhibitor0.8897
Renal organic cation transporterNon-inhibitor0.6473
CYP450 2C9 substrateNon-substrate0.7976
CYP450 2D6 substrateNon-substrate0.8641
CYP450 3A4 substrateSubstrate0.6658
CYP450 1A2 substrateInhibitor0.5619
CYP450 2C9 inhibitorNon-inhibitor0.8153
CYP450 2D6 inhibitorInhibitor0.7123
CYP450 2C19 inhibitorNon-inhibitor0.7312
CYP450 3A4 inhibitorInhibitor0.5242
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5811
Ames testNon AMES toxic0.9016
CarcinogenicityCarcinogens 0.7025
BiodegradationNot ready biodegradable0.9792
Rat acute toxicity3.3406 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9706
hERG inhibition (predictor II)Inhibitor0.7157
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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
Aralkylamines / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Diphenylmethane / Aralkylamine / Amino acid or derivatives / Carboxylic acid ester / Tertiary aliphatic amine / Tertiary amine / Carboxylic acid derivative / Monocarboxylic acid or derivatives / Amine / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:10 / Updated on October 01, 2018 13:05