Ketoprofen
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Basic Info
Common Name | Ketoprofen(F05961) |
2D Structure | |
FRCD ID | F05961 |
CAS Number | 22071-15-4 |
PubChem CID | 3825 |
Formula | C16H14O3 |
IUPAC Name | 2-(3-benzoylphenyl)propanoic acid |
InChI Key | DKYWVDODHFEZIM-UHFFFAOYSA-N |
InChI | InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) |
Canonical SMILES | CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O |
Isomeric SMILES | CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O |
Synonyms | 2-(3-Benzoylphenyl)propanoic acid ketoprofen 22071-15-4 Orudis 2-(3-Benzoylphenyl)propionic acid m-Benzoylhydratropic acid Ketoprofene Profenid Oruvail 3-Benzoylhydratropic acid |
Classifies | Predicted: Pesticide |
Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
Kingdom | Organic compounds |
Superclass | Benzenoids |
Class | Benzene and substituted derivatives |
Subclass | Benzophenones |
Intermediate Tree Nodes | Not available |
Direct Parent | Benzophenones |
Alternative Parents | |
Molecular Framework | Aromatic homomonocyclic compounds |
Substituents | Benzophenone - Aryl-phenylketone - Diphenylmethane - 2-phenylpropanoic-acid - Benzoyl - Aryl ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound |
Description | This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
Properties
Property Name | Property Value |
---|---|
Molecular Weight | 254.285 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 4 |
Complexity | 331 |
Monoisotopic Mass | 254.094 |
Exact Mass | 254.094 |
XLogP | 3.1 |
Formal Charge | 0 |
Heavy Atom Count | 19 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
ADMET
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.9382 |
Human Intestinal Absorption | HIA+ | 0.9928 |
Caco-2 Permeability | Caco2+ | 0.8866 |
P-glycoprotein Substrate | Non-substrate | 0.7132 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9168 |
Non-inhibitor | 0.9589 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8818 |
Distribution | ||
Subcellular localization | Mitochondria | 0.9091 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7183 |
CYP450 2D6 Substrate | Non-substrate | 0.9598 |
CYP450 3A4 Substrate | Non-substrate | 0.7685 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9604 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9465 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9598 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9438 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9661 |
Non-inhibitor | 0.9595 | |
AMES Toxicity | Non AMES toxic | 0.9801 |
Carcinogens | Non-carcinogens | 0.6299 |
Fish Toxicity | High FHMT | 0.8881 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.8767 |
Honey Bee Toxicity | High HBT | 0.6266 |
Biodegradation | Ready biodegradable | 0.6701 |
Acute Oral Toxicity | II | 0.7719 |
Carcinogenicity (Three-class) | Non-required | 0.7238 |
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -3.6373 | LogS |
Caco-2 Permeability | 1.1678 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.2378 | LD50, mol/kg |
Fish Toxicity | 1.4416 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.8179 | pIGC50, ug/L |
MRLs
Food | Product Code | Country | MRLs | Application Date | Notes |
---|---|---|---|---|---|
Cattle,Kidney | Japan | 0.05ppm | |||
Milk | Japan | 0.05ppm | |||
Cattle,Edible Offal | Japan | 0.05ppm | |||
Cattle,Liver | Japan | 0.05ppm | |||
Cattle,Fat | Japan | 0.05ppm | |||
Cattle,Muscle | Japan | 0.05ppm |
References
Title | Journal | Date | Pubmed ID |
---|---|---|---|
Pharmaceutical grey water footprint: Accounting, influence of wastewatertreatment plants and implications of the reuse. | Water Res | 2018 May 15 | 29482095 |
Postpartum ketoprofen treatment does not alter stress biomarkers in cows andcalves experiencing assisted and unassisted parturition: a randomised controlled trial. | Vet Rec | 2018 Jun 30 | 29960984 |
Periparturient Behavior and Physiology: Further Insight Into the FarrowingProcess for Primiparous and Multiparous Sows. | Front Vet Sci | 2018 Jun 12 | 29946552 |
Removal of emerging organic contaminants in a poplar vegetation filter. | J Hazard Mater | 2018 Jan 15 | 28866407 |
Photostability testing using online reactor HPLC hyphenation and mass spectrometric compound identification illustrated by ketoprofen as model compound. | J Pharm Biomed Anal | 2017 Oct 25 | 28732306 |
Sorption and desorption of selected non-steroidal anti-inflammatory drugs in anagricultural loam-textured soil. | Chemosphere | 2017 May | 28199939 |
Non-steroidal anti-inflammatory drugs in the watercourses of Elbe basin in Czech Republic. | Chemosphere | 2017 Mar | 28011407 |
Phytochemicals enhance antioxidant enzyme expression to protect against NSAID-induced oxidative damage of the gastrointestinal mucosa. | Mol Nutr Food Res | 2017 Jun | 27883262 |
Distribution of Animal Drugs among Curd, Whey, and Milk Protein Fractions inSpiked Skim Milk and Whey. | J Agric Food Chem | 2017 Feb 1 | 28052193 |
Characterization and biological properties of copper(II)-ketoprofen complexes. | J Inorg Biochem | 2016 Sep | 27323214 |
Ketoprofen and antinociception in hypo-oestrogenic Wistar rats fed on a highsucrose diet. | Eur J Pharmacol | 2016 Oct 5 | 27339452 |
Distribution of Animal Drugs between Skim Milk and Milk Fat Fractions in SpikedWhole Milk: Understanding the Potential Impact on Commercial Milk Products. | J Agric Food Chem | 2016 Jan 13 | 26652058 |
Simultaneous attenuation of pharmaceuticals, organic matter, and nutrients inwastewater effluent through managed aquifer recharge: Batch and column studies. | Chemosphere | 2016 Jan | 26559901 |
Formulation and in vitro evaluation of ketoprofen fast-dissolving tablets. | Pharm Dev Technol | 2016 Dec | 25798913 |
Application of a hybrid ordered mesoporous silica as sorbent for solid-phasemulti-residue extraction of veterinary drugs in meat by ultra-high-performanceliquid chromatography coupled to ion-trap tandem mass spectrometry. | J Chromatogr A | 2016 Aug 12 | 27412322 |
Pomegranate seed oil nanoemulsions improve the photostability and in vivo antinociceptive effect of a non-steroidal anti-inflammatory drug. | Colloids Surf B Biointerfaces | 2016 Aug 1 | 27088191 |
Diets with no or low amounts of dietary fiber can reduce small intestinal ulcers induced by non-steroidal anti-inflammatory drugs in dogs. | J Physiol Pharmacol | 2016 Aug | 27779477 |
A multiresidue liquid chromatographic/tandem mass spectrometric method for thedetection and quantitation of 15 nonsteroidal anti-inflammatory drugs (NSAIDs) inbovine meat and milk. | Anal Bioanal Chem | 2015 Jun | 25814273 |
Using chemical benchmarking to determine the persistence of chemicals in aSwedish lake. | Environ Sci Technol | 2015 Feb 3 | 25565241 |
Thermoresponsive ketoprofen-imprinted monolith prepared in ionic liquid. | Anal Bioanal Chem | 2014 Sep | 24916075 |