Identification
- Generic Name
- Alphacetylmethadol
- DrugBank Accession Number
- DB01555
- Background
A narcotic analgesic with a long onset and duration of action. It is used mainly in the treatment of narcotic dependence. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Alphacetylmethadol (DB01555)
- Weight
- Average: 353.4977
Monoisotopic: 353.235479241 - Chemical Formula
- C23H31NO2
- Synonyms
- Alphacetylmethadol
- External IDs
- ACSCN-9603
- IDS-NA-008
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
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.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The risk or severity of adverse effects can be increased when Alphacetylmethadol is combined with 1,2-Benzodiazepine. Acetazolamide The risk or severity of CNS depression can be increased when Acetazolamide is combined with Alphacetylmethadol. Acetophenazine The risk or severity of hypotension and CNS depression can be increased when Acetophenazine is combined with Alphacetylmethadol. Aclidinium The risk or severity of adverse effects can be increased when Aclidinium is combined with Alphacetylmethadol. Agomelatine The risk or severity of CNS depression can be increased when Alphacetylmethadol is combined with Agomelatine. Alfentanil The risk or severity of adverse effects can be increased when Alfentanil is combined with Alphacetylmethadol. Alimemazine The risk or severity of hypotension and CNS depression can be increased when Alimemazine is combined with Alphacetylmethadol. Alloin The therapeutic efficacy of Alloin can be decreased when used in combination with Alphacetylmethadol. Almotriptan The risk or severity of CNS depression can be increased when Almotriptan is combined with Alphacetylmethadol. Alosetron The risk or severity of CNS depression can be increased when Alosetron is combined with Alphacetylmethadol. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - 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
- Aralkylamines / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Amine / Amino acid or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Diphenylmethane / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BXF83S0HEL
- CAS number
- 17199-58-5
- InChI Key
- XBMIVRRWGCYBTQ-XMSQKQJNSA-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
- (3R,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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 22308
- PubChem Substance
- 46505975
- ChemSpider
- 20937
- BindingDB
- 50223637
- ChEMBL
- CHEMBL2107793
- ZINC
- ZINC000002007680
- Wikipedia
- Alphacetylmethadol
Clinical Trials
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
Property Value Source Water Solubility 0.00179 mg/mL ALOGPS logP 4.78 ALOGPS logP 4.88 Chemaxon logS -5.3 ALOGPS pKa (Strongest Basic) 9.87 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 29.54 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 117.86 m3·mol-1 Chemaxon Polarizability 40.82 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9965 Blood Brain Barrier + 0.9648 Caco-2 permeable + 0.7459 P-glycoprotein substrate Substrate 0.5822 P-glycoprotein inhibitor I Inhibitor 0.8472 P-glycoprotein inhibitor II Non-inhibitor 0.8897 Renal organic cation transporter Non-inhibitor 0.6473 CYP450 2C9 substrate Non-substrate 0.7976 CYP450 2D6 substrate Non-substrate 0.8641 CYP450 3A4 substrate Substrate 0.6658 CYP450 1A2 substrate Inhibitor 0.5619 CYP450 2C9 inhibitor Non-inhibitor 0.8153 CYP450 2D6 inhibitor Inhibitor 0.7123 CYP450 2C19 inhibitor Non-inhibitor 0.7312 CYP450 3A4 inhibitor Inhibitor 0.5242 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5811 Ames test Non AMES toxic 0.9016 Carcinogenicity Carcinogens 0.7025 Biodegradation Not ready biodegradable 0.9792 Rat acute toxicity 3.3406 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9706 hERG inhibition (predictor II) Inhibitor 0.7157
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51