Simfibrate
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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
- Simfibrate
- DrugBank Accession Number
- DB13433
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 469.36
Monoisotopic: 468.110644 - Chemical Formula
- C23H26Cl2O6
- Synonyms
- Simfibrate
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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcenocoumarol The risk or severity of bleeding can be increased when Simfibrate is combined with Acenocoumarol. Acetohexamide The risk or severity of hypoglycemia can be increased when Simfibrate is combined with Acetohexamide. Acipimox The risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Acipimox is combined with Simfibrate. Alendronic acid The risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Alendronic acid is combined with Simfibrate. Amiodarone The risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Amiodarone is combined with Simfibrate. - 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.
Categories
- ATC Codes
- C10AB06 — Simfibrate
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenoxyacetic acid derivatives
- Direct Parent
- Phenoxyacetic acid derivatives
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Chlorobenzenes / Alkyl aryl ethers / Dicarboxylic acids and derivatives / Aryl chlorides / Carboxylic acid esters / Organochlorides / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Chlorobenzene / Dicarboxylic acid or derivatives / Ether show 10 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- L2R75RQX26
- CAS number
- 14929-11-4
- InChI Key
- JLRNKCZRCMIVKA-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
- IUPAC Name
- 3-{[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy}propyl 2-(4-chlorophenoxy)-2-methylpropanoate
- SMILES
- CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 5028
- ChEBI
- 32131
- ChEMBL
- CHEMBL2105435
- ZINC
- ZINC000003874963
- Wikipedia
- Simfibrate
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Capsule - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000181 mg/mL ALOGPS logP 6.09 ALOGPS logP 5.98 Chemaxon logS -6.4 ALOGPS pKa (Strongest Basic) -4.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 71.06 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 117.67 m3·mol-1 Chemaxon Polarizability 48.67 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No 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 splash10-03kc-4479100000-9f1812b50a12e62bff3d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0409-4971100000-c713591b205dea87f7fa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02mi-9540000000-aaeb8c272abfff03a621 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0019-9210100000-1decf11eb43c34c85338 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-2920200000-2e3454b5055c8af729a6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-8900000000-9a57b4fb64b98d62ed7d 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]- 202.50087 predictedDeepCCS 1.0 (2019) [M+H]+ 204.85887 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.2987 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:41 / Updated at February 21, 2021 18:54