|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H12N2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H,13-14H2
|
|
chemicalCompound:standardIn... |
YYYOQURZQWIILK-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Nc1ccccc1SSc2ccccc2N
|
|
chemicalCompound:molecularF... |
C12 H12 N2 S2
|
|
chemicalCompound:moleculeId |
198540
|
|
chemicalCompound:mwFreebase |
248.367
|
|
chemicalCompound:alogp |
3.045
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
102.64
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.05
|
|
chemicalCompound:acdLogD |
3.05
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
248.367
|
|
chemicalCompound:acdMostBpk... |
2.815
|
|
chemicalCompound:chemblId |
CHEMBL122355
|
|
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:701695,
activity:701696,
activity:3632925,
activity:3809661,
activity:3947325,
activity:4075977,
activity:4223336,
activity:4362955,
activity:4434630,
activity:4458489,
activity:4509812,
activity:4560281,
activity:4606110,
activity:4790129,
activity:4884633,
activity:5364902,
activity:5416804,
activity:5517543,
activity:5531913,
activity:5557324,
activity:5560824,
activity:5767290,
activity:5848022,
activity:5928080,
activity:5957582,
activity:6424706,
activity:6507376,
activity:6655322,
activity:6790406,
activity:6846169,
activity:6888783,
activity:6938131,
activity:7069780,
activity:7076296,
activity:7168392,
activity:7280996,
activity:7415722,
activity:7555871,
activity:7558349
|
