20590 <common-name>PharmaGSID_47315</common-name> <description nil="true"/> <cas>444610-91-7</cas> <pubchem-id>10233356</pubchem-id> <chemical-formula>C33H34F3N3O4S2</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">2016-05-22T06:09:45Z</created-at> <updated-at type="dateTime">2026-04-03T01:23:38Z</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>CCC1=CC(SCC2=C(CN3CCN(CC3)C3=CC=C(OC)C=C3)N=C(S2)C2=CC=C(C=C2)C(F)(F)F)=CC=C1OCC(O)=O</moldb-smiles> <moldb-formula>C33H34F3N3O4S2</moldb-formula> <moldb-inchi>InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)</moldb-inchi> <moldb-inchikey>CESIUPFUCGHEPP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">657.77</moldb-average-mass> <moldb-mono-mass type="decimal">657.194283424</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>8408844</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>CHEM019485</chemdb-id> <dsstox-id>DTXSID6047315</dsstox-id> <toxcast-id>47315</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00015650</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>75.13000000000001</moldb-polar-surface-area> <moldb-refractivity>182.9228</moldb-refractivity> <moldb-polarizability>69.13351987044962</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.233539979880947</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.328144866924528</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>6.52</moldb-alogps-logp> <moldb-alogps-logs>-6.49</moldb-alogps-logs> <moldb-alogps-solubility>2.11e-04 g/l</moldb-alogps-solubility> </compound>