21271 <common-name>Maraviroc</common-name> <description nil="true"/> <cas>376348-65-1</cas> <pubchem-id>3002977</pubchem-id> <chemical-formula>C29H41F2N5O</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">2016-05-22T06:51:54Z</created-at> <updated-at type="dateTime">2026-05-14T18:10:48Z</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>DB04835</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>[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C29H41F2N5O</moldb-formula> <moldb-inchi>InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1</moldb-inchi> <moldb-inchikey>GSNHKUDZZFZSJB-QYOOZWMWSA-N</moldb-inchikey> <moldb-average-mass type="decimal">513.6655</moldb-average-mass> <moldb-mono-mass type="decimal">513.327917369</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.63</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2273675</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>CHEM020166</chemdb-id> <dsstox-id>DTXSID8048949</dsstox-id> <toxcast-id>48949</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00009459</susdat-id> <iupac>4,4-difluoro-N-[(1S)-3-[(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide</iupac> <moldb-polar-surface-area>66.54</moldb-polar-surface-area> <moldb-refractivity>143.40249999999997</moldb-refractivity> <moldb-polarizability>56.83911007557558</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>7.022815859661923</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>10.1314440784997</moldb-pka-strongest-basic> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>4.39</moldb-alogps-logp> <moldb-alogps-logs>-4.77</moldb-alogps-logs> <moldb-alogps-solubility>8.83e-03 g/l</moldb-alogps-solubility> </compound>