20248 <common-name>Bisibutiamine</common-name> <description nil="true"/> <cas>3286-46-2</cas> <pubchem-id>20055424</pubchem-id> <chemical-formula>C32H46N8O6S2</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">2016-05-22T05:51:19Z</created-at> <updated-at type="dateTime">2026-05-14T19:33:12Z</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>DB13416</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>CC(C)C(=O)OCC\C(SS\C(CCOC(=O)C(C)C)=C(\C)N(CC1=CN=C(C)NC1=N)C=O)=C(/C)N(CC1=CN=C(C)NC1=N)C=O</moldb-smiles> <moldb-formula>C32H46N8O6S2</moldb-formula> <moldb-inchi>InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22-</moldb-inchi> <moldb-inchikey>CKHJPWQVLKHBIH-ZDSKVHJSSA-N</moldb-inchikey> <moldb-average-mass type="decimal">702.89</moldb-average-mass> <moldb-mono-mass type="decimal">702.298173581</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.82</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>16736830</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>CHEM019143</chemdb-id> <dsstox-id>DTXSID5046641</dsstox-id> <toxcast-id>46641</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00029369</susdat-id> <iupac>(3E)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-{[(2E)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-[(2-methylpropanoyl)oxy]pent-2-en-3-yl]disulfanyl}pent-3-en-1-yl 2-methylpropanoate</iupac> <moldb-polar-surface-area>189.69999999999996</moldb-polar-surface-area> <moldb-refractivity>213.52000000000004</moldb-refractivity> <moldb-polarizability>73.32415815333789</moldb-polarizability> <moldb-rotatable-bond-count>19</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>8.462053535518873</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>3.1884495573946023</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>2.73</moldb-alogps-logp> <moldb-alogps-logs>-3.79</moldb-alogps-logs> <moldb-alogps-solubility>1.14e-01 g/l</moldb-alogps-solubility> </compound>