22510 <common-name>Hydroxy Itraconazole</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>108222</pubchem-id> <chemical-formula>C35H38Cl2N8O5</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">2016-05-25T03:29:44Z</created-at> <updated-at type="dateTime">2026-03-26T19:49:13Z</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>CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1</moldb-smiles> <moldb-formula>C35H38Cl2N8O5</moldb-formula> <moldb-inchi>InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3</moldb-inchi> <moldb-inchikey>ISJVOEOJQLKSJU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">721.633</moldb-average-mass> <moldb-mono-mass type="decimal">720.23422178</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>97291</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>CHEM021405</chemdb-id> <dsstox-id>DTXSID00920835</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00001698</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>121.02000000000002</moldb-polar-surface-area> <moldb-refractivity>201.83849999999998</moldb-refractivity> <moldb-polarizability>76.422702188592</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>14.834891095205588</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>3.9185577877191213</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>4.90</moldb-alogps-logp> <moldb-alogps-logs>-4.63</moldb-alogps-logs> <moldb-alogps-solubility>1.69e-02 g/l</moldb-alogps-solubility> </compound>