Oxetorone

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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Contraindications & Blackbox Warnings
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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

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
ChemSpider
21173074
RxNav
32633
ChEBI
135364
ChEMBL
CHEMBL3989752
Wikipedia
Oxetorone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0166 mg/mLALOGPS
logP4.55ALOGPS
logP3.92Chemaxon
logS-4.3ALOGPS
pKa (Strongest Basic)9.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area25.61 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity106.96 m3·mol-1Chemaxon
Polarizability36.96 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0039000000-bf98abf0e16a94681963
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-3e041d2ecc4ee234e0f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-2094000000-a498bb5779e86bd470aa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0359000000-7345ce0d0a6af515956c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ds-1191000000-270ec5671c900fc8e454
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-4690000000-03223607789c178dc41d
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]-171.54845
predicted
DeepCCS 1.0 (2019)
[M+H]+173.90645
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.10854
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54