<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4784</id>
  <title>T3D4729</title>
  <common-name>Diclofenac</common-name>
  <description>A non-steroidal anti-inflammatory agent (NSAID) with antipyretic and analgesic actions. It is primarily available as the sodium salt. </description>
  <cas>15307-86-5</cas>
  <pubchem-id>3033</pubchem-id>
  <chemical-formula>C14H11Cl2NO2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>283-285°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>2.37 mg/L (at 25°C)</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Completely absorbed from the gastrointestinal tract.</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>The antiinflammatory effects of diclofenac are believed to be due to inhibition of both leukocyte migration and the enzyme cylooxygenase (COX-1 and COX-2), leading to the peripheral inhibition of prostaglandin synthesis. As prostaglandins sensitize pain receptors, inhibition of their synthesis is responsible for the analgesic effects of diclofenac. Antipyretic effects may be due to action on the hypothalamus, resulting in peripheral dilation, increased cutaneous blood flow, and subsequent heat dissipation.</mechanism-of-toxicity>
  <metabolism>Hepatic.Route of Elimination: Diclofenac is eliminated through metabolism and subsequent urinary and biliary excretion of the glucuronide and the sulfate conjugates of the metabolites. Little or no free unchanged diclofenac is excreted in the urine. Approximately 65% of the dose is excreted in the urine and approximately 35% in the bile as conjugates of unchanged diclofenac plus metabolites.Half Life: 2 hours</metabolism>
  <toxicity>LD&lt;sub&gt;50&lt;/sub&gt;=390mg/kg (orally in mice)</toxicity>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>For the acute and chronic treatment of signs and symptoms of osteoarthritis and rheumatoid arthritis.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms>Symptoms of overdose include loss of consciousness, increased intracranial pressure, and aspiration pneumonitis.</symptoms>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-11T05:13:44Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:56Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Diclofenac</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C01690</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>4507</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB00586</drugbank-id>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl</moldb-smiles>
  <moldb-formula>C14H11Cl2NO2</moldb-formula>
  <moldb-inchi>InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)</moldb-inchi>
  <moldb-inchikey>InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">296.149</moldb-average-mass>
  <moldb-mono-mass type="decimal">295.016684015</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>4.51</logp>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL139</chembl-id>
  <chemspider-id>2925</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference>&lt;p&gt;Takuzo Kamishita, &amp;#8220;Gel preparations for topical application of diclofenac sodium.&amp;#8221; U.S. Patent US4670254, issued October, 1983.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
