|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H13NO2S/c1-19-12-8-6-11(7-9-12)17-10-15-13-4-2-3-5-14(13)16(18)20-15/h2-10,18H,1H3/b17-10+
|
|
chemicalCompound:standardIn... |
GDWUWJSIRSBEFA-LICLKQGHSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1)\N=C\c2sc(O)c3ccccc23
|
|
chemicalCompound:molecularF... |
C16H13NO2S
|
|
chemicalCompound:moleculeId |
1309089
|
|
chemicalCompound:mwFreebase |
283.345
|
|
chemicalCompound:alogp |
4.154
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
70.06
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.245
|
|
chemicalCompound:acdLogP |
3.822
|
|
chemicalCompound:acdLogD |
3.177
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
283.345
|
|
chemicalCompound:acdMostBpk... |
3.426
|
|
chemicalCompound:chemblId |
CHEMBL1987798
|
|
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:3694569,
activity:3698034,
activity:3729674,
activity:3791164,
activity:3814387,
activity:3857974,
activity:3868075,
activity:3953162,
activity:3970179,
activity:4025839,
activity:4158343,
activity:4236288,
activity:4299144,
activity:4348784,
activity:4370358,
activity:4421612,
activity:4517024,
activity:4527195,
activity:4591172,
activity:4724538,
activity:4856159,
activity:4910260,
activity:4930965,
activity:4932870,
activity:5013333,
activity:5041058,
activity:5456506,
activity:5506015,
activity:5559004,
activity:5649807,
activity:5730411,
activity:5828012,
activity:5923092,
activity:5981084,
activity:6433676,
activity:6477316,
activity:6680056,
activity:6747935,
activity:6791918,
activity:6891836,
activity:6925935,
activity:7010316,
activity:7094088,
activity:7205441,
activity:7213874,
activity:7314973,
activity:7428143,
activity:7437876,
activity:9829336
|
