Betacetylmethadol
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Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB01522
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- Betacetylmethadol
- DrugBank Accession Number
- DB01522
- 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
- Weight
- Average: 353.4977
Monoisotopic: 353.235479241 - Chemical Formula
- C23H31NO2
- Synonyms
- Betacetylmethadol
- External IDs
- IDS-NB-003
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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- 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
- 905GLN509G
- CAS number
- 17199-59-6
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 62710
- PubChem Substance
- 46508290
- ChemSpider
- 56457
- BindingDB
- 50223631
- ChEMBL
- CHEMBL2105619
- ZINC
- ZINC000002007678
- Wikipedia
- Betacetylmethadol
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
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 40.89 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 splash10-0006-9151000000-6ccd7e5c53fe239bff52 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1059000000-e4c3ebcd97ab4541f80f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-795e00f9f8072189b0b6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfu-3092000000-90263d43fba5cf6c6e7f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-06464f476e9b46a53d83 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05dl-6930000000-7465df7e05f082a66875 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00y0-7591000000-307ef02090719d8a3d71 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.3806228 predictedDarkChem Lite v0.1.0 [M-H]- 187.591 predictedDeepCCS 1.0 (2019) [M+H]+ 198.1618228 predictedDarkChem Lite v0.1.0 [M+H]+ 189.949 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.8093228 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.48738 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51