|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H22N2O3S2/c1-13-16(11-25-12-17(21)20-7-9-22-10-8-20)19-18(23-13)14-3-5-15(24-2)6-4-14/h3-6H,7-12H2,1-2H3
|
|
chemicalCompound:standardIn... |
CYJJTSNMEGELMP-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CSc1ccc(cc1)c2oc(C)c(CSCC(=O)N3CCOCC3)n2
|
|
chemicalCompound:molecularF... |
C18H22N2O3S2
|
|
chemicalCompound:moleculeId |
984357
|
|
chemicalCompound:mwFreebase |
378.509
|
|
chemicalCompound:alogp |
2.056
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
106.17
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
1.948
|
|
chemicalCompound:acdLogD |
1.948
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
378.509
|
|
chemicalCompound:acdMostBpk... |
1.002
|
|
chemicalCompound:chemblId |
CHEMBL1560473
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:3639091,
activity:3688123,
activity:3717716,
activity:3892588,
activity:4001684,
activity:4151827,
activity:4235067,
activity:4756443,
activity:5436797,
activity:5544350,
activity:5681283,
activity:5879189,
activity:6570300,
activity:7150757,
activity:7373482
|
