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Flurbiprofen

HCID 3394
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Grundinformationen

CAS
5104-49-4
Standard-SMILES
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey
SYTBZMRGLBWNTM-UHFFFAOYSA-N
Summenformel
C15H13FO2
Durchschnittliche Molmasse
244,26 g/mol
Monoisotopische Masse
244,08995788

Überblick

Flurbiprofen can cause developmental toxicity and female reproductive toxicity according to state or federal government labeling requirements.

Namen und Bezeichner

Bevorzugter Name
Flurbiprofen
IUPAC
2-(3-fluoro-4-phenylphenyl)propanoic acid
Lokaler Name
Flurbiprofen
Englischer Name
Flurbiprofen
Summenformel
C15H13FO2
Molmasse
244.26

Namen und Synonyme

flurbiprofen5104-49-4AnsaidFrobenAntadys2-(3-fluoro-4-phenylphenyl)propanoic acid2-(2-fluorobiphenyl-4-yl)propanoic acidCebutidZepolasFlubiprofenFlurbiprofeneFlurbiprofeno
Weitere Namen anzeigen
2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoic acidrac-Flurbiprofenfp70ANSIDEAdfeed
3-Fluoro-4-phenylhydratropic acidFlurbiprofenumBTS-18322U-27182BTS 183222-Fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid(+-)-2-Fluoro-alpha-methyl-4-biphenylacetic acidDTXSID0037231

Datenbank-Bezeichner

CAS
5104-49-4、51543-38-5
PubChem CID
3394
DTXSID
DTXSID0037231
ChEMBL
CHEMBL563
ChEBI
CHEBI:5130
UNII
5GRO578KLP
EC Number
225-827-6、257-262-6
Nikkaji
J73.105F

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
4,2
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
3
Schwere Atome
18
Formalladung
0
Komplexität
286

Experimentelle und physikochemische Eigenschaften

Drugs · 3 Einträge

Pharmaceuticals -> Musculo-skeletal system -> Anti-inflammatory and antirheumatic products

Pharmaceuticals

Pharmaceuticals -> Analgesics and anti-inflammatories

LogP3.8
Solubility2.49e-02 g/L
Human Drugs · 4 Einträge

Breast Feeding; Lactation; Milk, Human; Analgesic Agents; Anti-inflammatory Agents, Nonsteroidal

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Pharmaceuticals

Melting Point · 2 Einträge

110-111 °C

110 - 111 °C

Physical DescriptionSolid
Dissociation Constants · 3 Einträge

4.03

4.22

4.3

Collision Cross Section155.9 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (98.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 114 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationHazard Traits - Developmental Toxicity; Reproductive Toxicity
Other Safety InformationIMAP assessments - [1,1'-Biphenyl]-4-acetic acid, 2-fluoro-.alpha.-methyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (98.2%)

Toxikologische Informationen

Treatment · 1 Eintrag

Patients should be managed by symptomatic and supportive care following overdose with a nonsteroidal anti-inflammatory drug. There are no specific antidotes. Emesis and/or activated charcoal (60 to 100 g in adults, 1 to 2 g/kg in children) and/or osmotic cathartic may be indicated in patients seen within 4 hours of ingestion with symptoms, or following a large overdose (5 to 10 times the usual dose). Forced diuresis, alkalization of urine, hemodialysis, or hemoperfusion may not be useful due to high protein binding. (L1712)

Hepatotoxicity · 1 Eintrag

Prospective studies show that mild elevations in serum aminotransferase levels can occur in up to 15% of patients taking NSAIDs such as flurbiprofen, but the abnormalities are generally transient, mild and asymptomatic, often resolving even with drug continuation. Marked aminotransferase elevations above 3 times the upper limit of normal (ULN) occur in less than 1% of patients. Clinically apparent liver injury with jaundice from flurbiprofen is rare and only individual case descriptions have been published. The latency to onset is within 1 to 4 weeks of starting. The pattern of enzyme elevations is typically cholestatic, but hepatocellular cases have been described. Immunoallergic features are present in some cases (low grade fever, rash), but are generally not prominent, and autoantibody formation is rare. Most cases resolve promptly on stopping therapy. Flurbiprofen is not mentioned in large case series on drug induced liver injury or acute liver failure from the United States, but was listed as the second most common agent implicated in drug-induced liver injury in a case series from Turkey, one of which was fatal.

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 6 Einträge

R02AX01

S - Sensory organs

M - Musculo-skeletal system

M - Musculo-skeletal system

R - Respiratory system

QM - Musculo-skeletal system

Protein Binding> 99% bound, primarily to albumin. Binds to a different primary binding site on albumin than anticoagulants, sulfonamides and phenytoin.
Pharmacodynamics · 1 Eintrag

Flurbiprofen, a nonsteroidal anti-inflammatory agent (NSAIA) of the propionic acid class, is structually and pharmacologically related to fenoprofen, ibuprofen, and ketoprofen, and has similar pharmacological actions to other prototypica NSAIAs. Flurbiprofen exhibits antiinflammatory, analgesic, and antipyretic activities. The commercially available flurbiprofen is a racemic mixture of (+)S- and (-) R-enantiomers. The S-enantiomer appears to possess most of the anti-inflammatory, while both enantiomers may possess analgesic activity.

Mechanism of Action · 1 Eintrag

Similar to other NSAIAs, the anti-inflammatory effect of flurbiprofen occurs via reversible inhibition of cyclooxygenase (COX), the enzyme responsible for the conversion of arachidonic acid to prostaglandin G2 (PGG2) and PGG2 to prostaglandin H2 (PGH2) in the prostaglandin synthesis pathway. This effectively decreases the concentration of prostaglandins involved in inflammation, pain, swelling and fever. Flurbiprofen is a non-selective COX inhibitor and inhibits the activity of both COX-1 and -2. It is also one of the most potent NSAIAs in terms of prostaglandin inhibitory activity.

Biological Half-LifeR-flurbiprofen, 4.7 hours; S-flurbiprofen, 5.7 hours
Metabolism/Metabolites · 2 Einträge

Hepatic. Cytochrome P450 2C9 plays an important role in the metabolism of flurbiprofen to its major metabolite, 4’-hydroxy-flurbiprofen. The 4’-hydroxy-flurbiprofen metabolite showed little anti-inflammatory activity in animal models of inflammation.

Hepatic. Cytochrome P450 2C9 plays an important role in the metabolism of flurbiprofen to its major metabolite, 4’-hydroxy-flurbiprofen. The 4’-hydroxy-flurbiprofen metabolite showed little anti-inflammatory activity in animal models of inflammation. Route of Elimination: Flurbiprofen is poorly excreted into human milk. Following dosing with flurbiprofen, less than 3% of flurbiprofen is excreted unchanged in the urine, with about 70% of the dose eliminated in the urine as parent drug and metabolites. Renal elimination is a significant pathway of elimination of flurbiprofen metabolites. Half Life: R-flurbiprofen, 4.7 hours; S-flurbiprofen, 5.7 hours

Zugehörige Reaktionen

717
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 5285
HRID 5285als Eduktuspto-grants-1993_09
Reaktionsgleichung von HRID 107050
HRID 107050als ProduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 108060
HRID 108060als ProduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 125699
HRID 125699als Produktals EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 153611
HRID 153611als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 260385
HRID 260385als Eduktuspto-grants-1996_06
Reaktionsgleichung von HRID 316181
HRID 316181als Produktals EduktTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
Reaktionsgleichung von HRID 434580
HRID 434580als Produktuspto-grants-1983_08
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Physikochemische Eigenschaften

Schmelzpunkt
110 · 110-112 °C(lit.)
Siedepunkt
376.2 · 376.2±30.0 °C(Predicted)
Dichte
1.1795 · 1.1795 (estimate)
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
50 mg/mL · methanol: soluble50mg/mL
pka
3.8 · pKa 3.80(H2O) (Uncertain)
Aggregatzustand
White solid
Farbe
white to off-white
Biologische Quelle
synthetic
Wasserlöslichkeit
8 mg/L · 8mg/L(room temperature)
Merck
14 · 14,4199
InChI
InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
InChIKey
SYTBZMRGLBWNTM-UHFFFAOYSA-N
SMILES
FC1C=C(C=CC=1C1C=CC=CC=1)C(C)C(=O)O
CAS Datenbank
5104 · 5104-49-4(CAS DataBase Reference)
EPA chemische Informationen
1 · [1,1'-Biphenyl]-4-acetic acid, 2-fluoro-?-methyl- (5104-49-4)
Exposure RoutesFluribiprofen is rapidly and almost completely absorbed following oral administration. Peak plasma concentrations are reached 0.5 - 4 hours after oral administration.
Toxicity Summary · 1 Eintrag

Similar to other NSAIAs, the anti-inflammatory effect of flurbiprofen occurs via reversible inhibition of cyclooxygenase (COX), the enzyme responsible for the conversion of arachidonic acid to prostaglandin G2 (PGG2) and PGG2 to prostaglandin H2 (PGH2) in the prostaglandin synthesis pathway. This effectively decreases the concentration of prostaglandins involved in inflammation, pain, swelling and fever. Flurbiprofen is a non-selective COX inhibitor and inhibits the activity of both COX-1 and -2. It is also one of the most potent NSAIAs in terms of prostaglandin inhibitory activity.

Signs and SymptomsSymptoms of a flurbiprofen overdose may include nausea, vomiting, stomach pain, dizziness, drowsiness, black or bloody stools, coughing up blood, urinating less than usual or not at all, shallow breathing, fainting, or coma.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Drug Induced Liver Injury · 6 Einträge

Benchmark Dataset for the Liver Toxicity Knowledge Base (LTKB)

flurbiprofen

Ocufen®

NSAIDs

3

less-DILI-concern drugs

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
Toxicity DataLD50: 10 mg/kg (Oral, Dog) (A308)

Sicherheitsdaten

wgk
3
ridadr
UN 2811 6.1/PG 2
hs_code
29163990
RTECS-Nr.
DU8341000
risk_code
25-23/24/25
hazard_code
T,C
safety_code
36/37/39-45
hazard_class
6.1(b)
packing_group
III
Speicherklasse
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications
Acute Tox. 3 Oral
FDA Pharmacological Classification · 6 Einträge

5GRO578KLP

FLURBIPROFEN

Mechanisms of Action [MoA] - Cyclooxygenase Inhibitors

Chemical Structure [CS] - Anti-Inflammatory Agents, Non-Steroidal

Established Pharmacologic Class [EPC] - Nonsteroidal Anti-inflammatory Drug

Flurbiprofen is a Nonsteroidal Anti-inflammatory Drug. The mechanism of action of flurbiprofen is as a Cyclooxygenase Inhibitor.

MeSH Pharmacological Classification · 3 Einträge

Compounds capable of relieving pain without the loss of CONSCIOUSNESS.

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.

Absorption, Distribution and Excretion · 3 Einträge

Fluribiprofen is rapidly and almost completely absorbed following oral administration. Peak plasma concentrations are reached 0.5 - 4 hours after oral administration.

Flurbiprofen is poorly excreted into human milk. Following dosing with flurbiprofen, less than 3% of flurbiprofen is excreted unchanged in the urine, with about 70% of the dose eliminated in the urine as parent drug and metabolites. Renal elimination is a significant pathway of elimination of flurbiprofen metabolites.

14 L [Normal Healthy Adults]

Cellular LocationsCytoplasm
Metabolite PathwaysFlurbiprofen Action Pathway

Verwendung und Herstellung

Uses · 2 Einträge

Use (kg; approx.) in Germany (2009): >250

Flurbiprofen tablets are indicated for the acute or long-term symptomatic treatment of rheumatoid arthritis, osteorarthritis and anklosing spondylitis. It may also be used to treat pain associated with dysmenorrhea and mild to moderate pain accompanied by inflammation (e.g. bursitis, tendonitis, soft tissue trauma). Topical ophthalmic formulations may be used pre-operatively to prevent intraoperative miosis.

Use ClassificationPharmaceuticals
Anwendungen · 2 Einträge

BeschreibungFlurbiprofen synthesis was originally reported in 1974. During a study of the pharmacological properties of a large number of substituted phenylalkanoic acids, including ibuprofen and ibufenac, the most potent were found to be substituted 2-(4-biphenyl)propionic acids. Further toxicological and pharmacological studies indicated that flurbiprofen possessed the most favorable therapeutic profile, so it was selected for further clinical development. It was not marketed until 1987, when it was introduced as the sodium salt as Ocufen, the first topical NSAID indicated for ophthalmic use in the United States. The indication for Ocufen is the same as that for Profenal—that is, to inhibit intraoperative miosis induced by prostaglandins in cataract surgery.

VerwendenAn anti-inflammatory used as an analgesic.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

2-FluorbiphenylMorpholinDiethylcarbonatSchwefel

Nachgelagerte Produkte

FLURBIPROFEN AXETIL[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, di-1-naphthalenylmethyl ester, (αR)-[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, di-9-phenanthrenylmethyl ester, (αR)-