Fedrilate
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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
- Fedrilate
- DrugBank Accession Number
- DB13825
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 347.455
Monoisotopic: 347.209658418 - Chemical Formula
- C20H29NO4
- Synonyms
- Fedrilate
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
- R05DB14 — Fedrilate
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxazinanes
- Sub Class
- Morpholines
- Direct Parent
- Morpholines
- Alternative Parents
- Oxanes / Benzene and substituted derivatives / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Ether show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- NT86R8M7J5
- CAS number
- 23271-74-1
- InChI Key
- RDEOYUSTRWNWLX-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3
- IUPAC Name
- 4-(morpholin-4-yl)butan-2-yl 4-phenyloxane-4-carboxylate
- SMILES
- CC(CCN1CCOCC1)OC(=O)C1(CCOCC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 29485
- 235961
- ChEBI
- 135468
- ChEMBL
- CHEMBL2104591
- Wikipedia
- Fedrilate
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 0.237 mg/mL ALOGPS logP 2.49 ALOGPS logP 2.31 Chemaxon logS -3.2 ALOGPS pKa (Strongest Basic) 7.36 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 48 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 97.14 m3·mol-1 Chemaxon Polarizability 38.23 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 splash10-0002-0019000000-5e7ed20ca76d8c433bb1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0209000000-1d9a8b4cade067765ac1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ikd-0924000000-6d1d04c61ea1f9de7d28 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000w-3957000000-0c639fedee9916242685 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uec-2935000000-bfd8a5ecf496852cbfbf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03yl-7945000000-5d7704d64170429767c7 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]- 177.49638 predictedDeepCCS 1.0 (2019) [M+H]+ 179.85437 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.94753 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:49 / Updated at February 21, 2021 18:54