46310 <common-name>mibefradil</common-name> <description nil="true"/> <cas>116644-53-2</cas> <pubchem-id>60663</pubchem-id> <chemical-formula>C29H38FN3O3</chemical-formula> <weight>495.6</weight> <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">2016-06-03T12:56:08Z</created-at> <updated-at type="dateTime">2026-08-22T09:11:46Z</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>DB01388</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>COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C</moldb-smiles> <moldb-formula>C29H38FN3O3</moldb-formula> <moldb-inchi>InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1</moldb-inchi> <moldb-inchikey>HBNPJJILLOYFJU-VMPREFPWSA-N</moldb-inchikey> <moldb-average-mass type="decimal">495.6287</moldb-average-mass> <moldb-mono-mass type="decimal">495.289720302</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.16</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>54673</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>CHEM045205</chemdb-id> <dsstox-id>DTXSID1023318</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>UBA</stoff-ident-origin> <stoff-ident-id>SI00007507</stoff-ident-id> <susdat-id>NS00001714</susdat-id> <iupac>(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate</iupac> <moldb-polar-surface-area>67.45</moldb-polar-surface-area> <moldb-refractivity>139.73079999999996</moldb-refractivity> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>12.543807891587726</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.824900801073062</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>5.34</moldb-alogps-logp> <moldb-alogps-logs>-5.68</moldb-alogps-logs> <moldb-alogps-solubility>1.04e-03 g/l</moldb-alogps-solubility> </compound>