47042 <common-name>Sildenafil, desmethyl</common-name> <description nil="true"/> <cas>139755-82-1</cas> <pubchem-id>6426858</pubchem-id> <chemical-formula>C21H28N6O4S</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">2016-06-03T13:49:55Z</created-at> <updated-at type="dateTime">2026-03-27T01:26:56Z</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>CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCNCC1</moldb-smiles> <moldb-formula>C21H28N6O4S</moldb-formula> <moldb-inchi>InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)</moldb-inchi> <moldb-inchikey>UZTKBZXHEOVDRL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">460.55</moldb-average-mass> <moldb-mono-mass type="decimal">460.189274104</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4932278</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>CHEM045937</chemdb-id> <dsstox-id>DTXSID00161160</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>NIVA/Waters</stoff-ident-origin> <stoff-ident-id>SI00009247</stoff-ident-id> <susdat-id>NS00007322</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>117.92000000000002</moldb-polar-surface-area> <moldb-refractivity>134.1458</moldb-refractivity> <moldb-polarizability>48.956690985003554</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>7.508904808055715</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.902752959193913</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>1.78</moldb-alogps-logp> <moldb-alogps-logs>-3.04</moldb-alogps-logs> <moldb-alogps-solubility>4.19e-01 g/l</moldb-alogps-solubility> </compound>