Oxetorone
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Oxetorone
- DrugBank Accession Number
- DB13463
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 319.404
Monoisotopic: 319.15722892 - Chemical Formula
- C21H21NO2
- Synonyms
- Oxetorone
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
- ATC Codes
- N02CX06 — Oxetorone
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzoxepines
- Sub Class
- Not Available
- Direct Parent
- Benzoxepines
- Alternative Parents
- Benzofurans / Alkyl aryl ethers / Benzenoids / Heteroaromatic compounds / Furans / Trialkylamines / Oxacyclic compounds / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Benzenoid / Benzofuran / Benzoxepine / Ether / Furan / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T3XOS33TIQ
- CAS number
- 26020-55-3
- InChI Key
- VZVRZTZPHOHSCK-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3
- IUPAC Name
- (3-{9,18-dioxatetracyclo[9.7.0.0^{3,8}.0^{12,17}]octadeca-1(11),3,5,7,12,14,16-heptaen-2-ylidene}propyl)dimethylamine
- SMILES
- CN(C)CCC=C1C2=C(COC3=CC=CC=C13)C1=CC=CC=C1O2
References
- General References
- Not Available
- External Links
- ChemSpider
- 21173074
- 32633
- ChEBI
- 135364
- ChEMBL
- CHEMBL3989752
- Wikipedia
- Oxetorone
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0166 mg/mL ALOGPS logP 4.55 ALOGPS logP 3.92 Chemaxon logS -4.3 ALOGPS pKa (Strongest Basic) 9.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 25.61 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 106.96 m3·mol-1 Chemaxon Polarizability 36.96 Å3 Chemaxon Number of Rings 4 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0039000000-bf98abf0e16a94681963 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-3e041d2ecc4ee234e0f8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00b9-2094000000-a498bb5779e86bd470aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0359000000-7345ce0d0a6af515956c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ds-1191000000-270ec5671c900fc8e454 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-4690000000-03223607789c178dc41d 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]- 171.54845 predictedDeepCCS 1.0 (2019) [M+H]+ 173.90645 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.10854 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54