NAV

Simfibrate

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
3D
Similar Structures
Weight
Average: 469.36
Monoisotopic: 468.110644
Chemical Formula
C23H26Cl2O6
Synonyms
  • Simfibrate
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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
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AcenocoumarolThe risk or severity of bleeding can be increased when Simfibrate is combined with Acenocoumarol.
AcetohexamideThe risk or severity of hypoglycemia can be increased when Simfibrate is combined with Acetohexamide.
AcipimoxThe risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Acipimox is combined with Simfibrate.
Alendronic acidThe risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Alendronic acid is combined with Simfibrate.
AmiodaroneThe risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Amiodarone is combined with Simfibrate.
Food Interactions
Not Available

Products

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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
ChemSpider
5028
ChEBI
32131
ChEMBL
CHEMBL2105435
ZINC
ZINC000003874963
Wikipedia
Simfibrate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Capsule
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000181 mg/mLALOGPS
logP6.09ALOGPS
logP5.98Chemaxon
logS-6.4ALOGPS
pKa (Strongest Basic)-4.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area71.06 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity117.67 m3·mol-1Chemaxon
Polarizability48.67 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
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/MSsplash10-03kc-4479100000-9f1812b50a12e62bff3d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0409-4971100000-c713591b205dea87f7fa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02mi-9540000000-aaeb8c272abfff03a621
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-9210100000-1decf11eb43c34c85338
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-2920200000-2e3454b5055c8af729a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-8900000000-9a57b4fb64b98d62ed7d
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]-202.50087
predicted
DeepCCS 1.0 (2019)
[M+H]+204.85887
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.2987
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:41 / Updated at February 21, 2021 18:54