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Flufenoxuron

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Flufenoxuron
DrugBank Accession Number
DB15006
Background

Flufenoxuron is under investigation in clinical trial NCT00922870 (Evaluation of Hemodynamic Effects of Cascade Hemofiltration in Septic Shock).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 488.77
Monoisotopic: 488.0362389
Chemical Formula
C21H11ClF6N2O3
Synonyms
  • CASCADE
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-benzoyl-N'-phenylureas
Alternative Parents
Diphenylethers / Diarylethers / Trifluoromethylbenzenes / 2-halobenzoic acids and derivatives / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Chlorobenzenes / Fluorobenzenes / Aryl chlorides
show 12 more
Substituents
2-halobenzoic acid or derivatives / Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Benzoic acid or derivatives / Benzoyl / Carbonic acid derivative
show 25 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
monochlorobenzenes, difluorobenzene, monofluorobenzenes, (trifluoromethyl)benzenes, benzoylurea insecticide (CHEBI:39382) / Pesticides (C18430)
Affected organisms
Not Available

Chemical Identifiers

UNII
OD068OSS0N
CAS number
101463-69-8
InChI Key
RYLHNOVXKPXDIP-UHFFFAOYSA-N
InChI
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
IUPAC Name
1-{4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-3-(2,6-difluorobenzoyl)urea
SMILES
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1

References

General References
Not Available
KEGG Compound
C18430
ChemSpider
82863
ChEBI
39382
ChEMBL
CHEMBL2287680
ZINC
ZINC000002564891
Wikipedia
Flufenoxuron

Clinical Trials

Clinical Trials
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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
PropertyValueSource
Water Solubility0.000556 mg/mLALOGPS
logP5.4ALOGPS
logP6.13Chemaxon
logS-5.9ALOGPS
pKa (Strongest Acidic)8.99Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area67.43 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity107.5 m3·mol-1Chemaxon
Polarizability39.96 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-052r-0304900000-686667d110a9f681682b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9004000000-13cd315c647533fb2c7c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900300000-de3571ea5fc42563dc1c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-9248000000-ba2947da5b340df74ed2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0943100000-725b1a26614ec67827b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9230000000-b0aba371a12276fd6649
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]-193.9995956
predicted
DarkChem Lite v0.1.0
[M-H]-197.01039
predicted
DeepCCS 1.0 (2019)
[M+H]+195.9039956
predicted
DarkChem Lite v0.1.0
[M+H]+199.40596
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.5503956
predicted
DarkChem Lite v0.1.0
[M+Na]+205.3185
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 14:41 / Updated at June 12, 2020 16:53