Flumedroxone
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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
- Flumedroxone
- DrugBank Accession Number
- DB13610
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 398.466
Monoisotopic: 398.206879283 - Chemical Formula
- C22H29F3O3
- Synonyms
- Flumedroxone
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
- N02CB01 — Flumedroxone
- Drug Categories
- Analgesics
- Antimigraine Preparations
- Corticosteroid Derivatives
- Fused-Ring Compounds
- Gonadal Hormones
- Gonadal Steroid Hormones
- Hormones
- Hormones, Hormone Substitutes, and Hormone Antagonists
- Migraine Disorders, drug therapy
- Nervous System
- Pregnanes
- Pregnenediones
- Pregnenes
- Progesterone and Derivatives
- Progesterone Congeners
- Steroids
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Pregnane steroids
- Direct Parent
- Gluco/mineralocorticoids, progestogins and derivatives
- Alternative Parents
- 20-oxosteroids / 3-oxo delta-4-steroids / 17-hydroxysteroids / Delta-4-steroids / Cyclohexenones / Tertiary alcohols / Alpha-hydroxy ketones / Cyclic alcohols and derivatives / Organofluorides / Organic oxides show 2 more
- Substituents
- 17-hydroxysteroid / 20-oxosteroid / 3-oxo-delta-4-steroid / 3-oxosteroid / Alcohol / Aliphatic homopolycyclic compound / Alkyl fluoride / Alkyl halide / Alpha-hydroxy ketone / Carbonyl group show 15 more
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- K80185F39X
- CAS number
- 15687-21-5
- InChI Key
- CDZJOBWKHSYNMO-SCUQKFFVSA-N
- InChI
- InChI=1S/C22H29F3O3/c1-12(26)21(28)9-6-16-14-11-18(22(23,24)25)17-10-13(27)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,28H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1
- IUPAC Name
- (1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-8-(trifluoromethyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
- SMILES
- CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F
References
- General References
- Not Available
- External Links
- ChemSpider
- 16736667
- ChEBI
- 135987
- ChEMBL
- CHEMBL2104932
- Wikipedia
- Flumedroxone
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 0.00796 mg/mL ALOGPS logP 3.71 ALOGPS logP 3.97 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 12.38 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 99.51 m3·mol-1 Chemaxon Polarizability 40.24 Å3 Chemaxon Number of Rings 4 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
- 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 splash10-001i-0009000000-0f0ef5ac04a9d9a2ff82 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-82c04ec188b39561a087 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0019000000-ea129629065fcd3182a2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052k-1009000000-2ff6d52ddb2214e14d70 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-0009000000-774bd2196a2ab377e8df Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0569-0692000000-e0077cafa05dfb97dfac 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]- 191.21391 predictedDeepCCS 1.0 (2019) [M+H]+ 193.36604 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.27856 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54