17461 <common-name>Misoprostol</common-name> <description nil="true"/> <cas>59122-46-2</cas> <pubchem-id>5282381</pubchem-id> <chemical-formula>C22H38O5</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T03:28:39Z</created-at> <updated-at type="dateTime">2026-05-14T16:53:06Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB00929</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>CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC</moldb-smiles> <moldb-formula>C22H38O5</moldb-formula> <moldb-inchi>InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1</moldb-inchi> <moldb-inchikey>OJLOPKGSLYJEMD-URPKTTJQSA-N</moldb-inchikey> <moldb-average-mass type="decimal">382.5341</moldb-average-mass> <moldb-mono-mass type="decimal">382.271924326</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.86</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4445541</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 nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM016356</chemdb-id> <dsstox-id>DTXSID7020897</dsstox-id> <toxcast-id>20897</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00005831</susdat-id> <iupac>methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate</iupac> <moldb-polar-surface-area>83.83000000000001</moldb-polar-surface-area> <moldb-refractivity>107.87979999999999</moldb-refractivity> <moldb-polarizability>45.377895510563874</moldb-polarizability> <moldb-rotatable-bond-count>14</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>14.680622594807385</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.950334136392576</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>3.88</moldb-alogps-logp> <moldb-alogps-logs>-4.37</moldb-alogps-logs> <moldb-alogps-solubility>1.64e-02 g/l</moldb-alogps-solubility> </compound>