|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
|
|
chemicalCompound:standardIn... |
PYPBLOIYODUALV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccc(cc1O)c2cn3CCSc3n2
|
|
chemicalCompound:molecularF... |
C11H10N2O2S
|
|
chemicalCompound:moleculeId |
1036888
|
|
chemicalCompound:mwFreebase |
234.274
|
|
chemicalCompound:alogp |
2.288
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
83.58
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.877
|
|
chemicalCompound:acdLogP |
2.155
|
|
chemicalCompound:acdLogD |
2.12
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
234.274
|
|
chemicalCompound:acdMostBpk... |
5.399
|
|
chemicalCompound:chemblId |
CHEMBL1613004
|
|
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:3696540,
activity:3746948,
activity:3765743,
activity:3799083,
activity:3905212,
activity:3930135,
activity:3959775,
activity:3983001,
activity:4061126,
activity:4101016,
activity:4167813,
activity:4273010,
activity:4280311,
activity:4283012,
activity:4299360,
activity:4311313,
activity:4357146,
activity:4377614,
activity:4419457,
activity:4525541,
activity:4588202,
activity:4590845,
activity:4611850,
activity:4730094,
activity:4779603,
activity:4784803,
activity:4848751,
activity:4860396,
activity:4893230,
activity:4894770,
activity:4941751,
activity:5000517,
activity:5022192,
activity:5051656,
activity:5379137,
activity:5417800,
activity:5504590,
activity:5506902,
activity:5512923,
activity:5535069,
activity:5561646,
activity:5639289,
activity:5651187,
activity:5682732,
activity:5696372,
activity:5772935,
activity:5799064,
activity:5839672,
activity:5862609,
activity:5952879,
activity:5958210,
activity:5970244,
activity:5976509,
activity:6458319,
activity:6526714,
activity:6636627,
activity:6731799,
activity:6761892,
activity:6827969,
activity:6844335,
activity:6861078,
activity:6953570,
activity:7000592,
activity:7025690,
activity:7070325,
activity:7295860
|
