Oxeladin
Star0
Identification
- Generic Name
- Oxeladin
- DrugBank Accession Number
- DB04822
- Background
Withdrawn from the Canadian, US, and UK markets in 1976 due to carcinogenicity.
- Type
- Small Molecule
- Groups
- Approved, Withdrawn
- Structure
- Weight
- Average: 335.4809
Monoisotopic: 335.246043927 - Chemical Formula
- C20H33NO3
- Synonyms
- 2-(2-Diethylaminoethoxy)ethyl 2-ethyl-2-phenylbutyrate
- Oxeladin
- Oxeladina
- Oxeladine
- Oxeladinum
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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Oxeladin citrate 5AEV5C340C 52432-72-1 KVKJFNUGVOFNGU-UHFFFAOYSA-N
Categories
- ATC Codes
- R05DB09 — Oxeladin
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylpropanes
- Direct Parent
- Phenylpropanes
- Alternative Parents
- Fatty acid esters / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Dialkyl ethers / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Amine / Amino acid or derivatives / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Ether / Fatty acid ester / Fatty acyl
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Humans and other mammals
Chemical Identifiers
- UNII
- SNC1080T5Y
- CAS number
- 468-61-1
- InChI Key
- IQADUMSPOQKAAO-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3
- IUPAC Name
- 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
- SMILES
- CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4619
- PubChem Substance
- 46508573
- ChemSpider
- 4458
- 32626
- ChEBI
- 135424
- ChEMBL
- CHEMBL1500276
- ZINC
- ZINC000003874580
- Wikipedia
- Oxeladin
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Solution Oral Tablet Oral Syrup Oral - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) < 25 °C PhysProp boiling point (°C) 150 °C at 5.00E-01 mm Hg PhysProp - Predicted Properties
Property Value Source Water Solubility 0.0158 mg/mL ALOGPS logP 4.62 ALOGPS logP 4.43 Chemaxon logS -4.3 ALOGPS pKa (Strongest Basic) 9.41 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 38.77 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 98.97 m3·mol-1 Chemaxon Polarizability 39.35 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9847 Blood Brain Barrier + 0.9363 Caco-2 permeable + 0.6538 P-glycoprotein substrate Substrate 0.6697 P-glycoprotein inhibitor I Non-inhibitor 0.6281 P-glycoprotein inhibitor II Non-inhibitor 0.8685 Renal organic cation transporter Non-inhibitor 0.6358 CYP450 2C9 substrate Non-substrate 0.8558 CYP450 2D6 substrate Non-substrate 0.889 CYP450 3A4 substrate Non-substrate 0.5098 CYP450 1A2 substrate Non-inhibitor 0.6155 CYP450 2C9 inhibitor Non-inhibitor 0.9244 CYP450 2D6 inhibitor Inhibitor 0.9174 CYP450 2C19 inhibitor Non-inhibitor 0.829 CYP450 3A4 inhibitor Inhibitor 0.677 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6412 Ames test Non AMES toxic 0.8367 Carcinogenicity Non-carcinogens 0.5665 Biodegradation Not ready biodegradable 0.9781 Rat acute toxicity 3.2320 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9043 hERG inhibition (predictor II) Inhibitor 0.6033
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-3900000000-b1fd8a12d795edeff0d4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-2923000000-182c2d8fa49f29598cf1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0017-0922000000-1c2b3fcf2787403de3e1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-5910000000-6d791b3e12a04253b760 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-6912000000-edea1b40d88a7ca4af5e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-9810000000-abba0dc03af752dbbe6f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-3910000000-0fbacc2cc5d6aec98964 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]- 191.5673062 predictedDarkChem Lite v0.1.0 [M-H]- 178.63277 predictedDeepCCS 1.0 (2019) [M+H]+ 191.7220062 predictedDarkChem Lite v0.1.0 [M+H]+ 180.99074 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.7735062 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.0839 predictedDeepCCS 1.0 (2019)
Drug created at September 11, 2007 20:25 / Updated at February 21, 2021 18:51