21755 <common-name>Simetride</common-name> <description nil="true"/> <cas>154-82-5</cas> <pubchem-id nil="true"/> <chemical-formula>C28H38N2O6</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">2016-05-22T07:17:58Z</created-at> <updated-at type="dateTime">2026-04-15T17:48:08Z</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>DB21113</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>CCCC1=CC(OC)=C(OCC(=O)N2CCN(CC2)C(=O)COC2=C(OC)C=C(CCC)C=C2)C=C1</moldb-smiles> <moldb-formula>C28H38N2O6</moldb-formula> <moldb-inchi>InChI=1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3</moldb-inchi> <moldb-inchikey>IMOLVSPMDGCLMB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">498.62</moldb-average-mass> <moldb-mono-mass type="decimal">498.272986952</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM020650</chemdb-id> <dsstox-id>DTXSID2057651</dsstox-id> <toxcast-id>57651</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00122261</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>77.54000000000002</moldb-polar-surface-area> <moldb-refractivity>137.9176</moldb-refractivity> <moldb-polarizability>56.34902709243454</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>16.257328070309164</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.310421263020391</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>4.55</moldb-alogps-logp> <moldb-alogps-logs>-4.49</moldb-alogps-logs> <moldb-alogps-solubility>1.62e-02 g/l</moldb-alogps-solubility> </compound>