43968 <common-name>quinagolide</common-name> <description nil="true"/> <cas>87056-78-8</cas> <pubchem-id>55645</pubchem-id> <chemical-formula>C20H33N3O3S</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">2016-06-03T10:20:51Z</created-at> <updated-at type="dateTime">2026-05-14T19:02:31Z</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>DB09097</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>CCCN1CC(CC2CC3=C(CC12)C=CC=C3O)NS(=O)(=O)N(CC)CC</moldb-smiles> <moldb-formula>C20H33N3O3S</moldb-formula> <moldb-inchi>InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3</moldb-inchi> <moldb-inchikey>GDFGTRDCCWFXTG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">395.56</moldb-average-mass> <moldb-mono-mass type="decimal">395.224263109</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>50251</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>CHEM042863</chemdb-id> <dsstox-id>DTXSID60868961</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Oberacher 2011</stoff-ident-origin> <stoff-ident-id>SI00001385</stoff-ident-id> <susdat-id>NS00004172</susdat-id> <iupac>(3S,4aS,10aR)-3-[(diethylsulfamoyl)amino]-1-propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol</iupac> <moldb-polar-surface-area>72.88</moldb-polar-surface-area> <moldb-refractivity>109.66009999999997</moldb-refractivity> <moldb-polarizability>44.98209781933583</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>10.20321513981101</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>8.2202498242168</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>2.56</moldb-alogps-logp> <moldb-alogps-logs>-3.41</moldb-alogps-logs> <moldb-alogps-solubility>1.54e-01 g/l</moldb-alogps-solubility> </compound>