20643 <common-name>Methapyrilene fumarate</common-name> <description nil="true"/> <cas>33032-12-1</cas> <pubchem-id nil="true"/> <chemical-formula>C40H50N6O12S2</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">2016-05-22T06:15:22Z</created-at> <updated-at type="dateTime">2026-04-05T23:14:47Z</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 nil="true"/> <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>[H]\C(=C(\[H])C(O)=O)C(O)=O.[H]\C(=C(\[H])C(O)=O)C(O)=O.[H]\C(=C(\[H])C(O)=O)C(O)=O.CN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1.CN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1</moldb-smiles> <moldb-formula>C40H50N6O12S2</moldb-formula> <moldb-inchi>InChI=1S/2C14H19N3S.3C4H4O4/c2*1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;3*5-3(6)1-2-4(7)8/h2*3-8,11H,9-10,12H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+</moldb-inchi> <moldb-inchikey>OLGIEIJNOQGBSS-VQYXCCSOSA-N</moldb-inchikey> <moldb-average-mass type="decimal">870.99</moldb-average-mass> <moldb-mono-mass type="decimal">870.292813422</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>CHEM019538</chemdb-id> <dsstox-id>DTXSID0047404</dsstox-id> <toxcast-id>47404</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00089747</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>19.370000000000005</moldb-polar-surface-area> <moldb-refractivity>78.1648</moldb-refractivity> <moldb-polarizability>29.74758176660759</moldb-polarizability> <moldb-rotatable-bond-count>18</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>8.763872009855984</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>2.71</moldb-alogps-logp> <moldb-alogps-logs>-2.96</moldb-alogps-logs> <moldb-alogps-solubility>2.87e-01 g/l</moldb-alogps-solubility> </compound>