|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H15NO2S/c1-10-8-12(15(17)18-2)13-9-19-14(16(10)13)11-6-4-3-5-7-11/h3-8,14H,9H2,1-2H3/t14-/m1/s1
|
|
chemicalCompound:standardIn... |
APPWRWBTISUVQR-CQSZACIVSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1cc(C)n2[C@H](SCc12)c3ccccc3
|
|
chemicalCompound:molecularF... |
C15H15NO2S
|
|
chemicalCompound:moleculeId |
1309088
|
|
chemicalCompound:mwFreebase |
273.35
|
|
chemicalCompound:alogp |
3.359
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
56.53
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
6.049
|
|
chemicalCompound:acdLogD |
6.049
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
273.35
|
|
chemicalCompound:chemblId |
CHEMBL1987797
|
|
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:8265390,
activity:8284996,
activity:8334916,
activity:8350174,
activity:8393680,
activity:8435156,
activity:8455581,
activity:8475314,
activity:8540167,
activity:8636651,
activity:8692412,
activity:8721305,
activity:8736711,
activity:8739255,
activity:8829731,
activity:8840703,
activity:8892311,
activity:8939066,
activity:8951588,
activity:9006359,
activity:9047926,
activity:9132461,
activity:9138922,
activity:9224057,
activity:9252325,
activity:9271795,
activity:9325197,
activity:9328681,
activity:9405937,
activity:9473990,
activity:9485159,
activity:9567131,
activity:9657975,
activity:9747062,
activity:9829971,
activity:9856577,
activity:9897989,
activity:9928172,
activity:9960708,
activity:10002573,
activity:10013911,
activity:10050457,
activity:10130718,
activity:10252356,
activity:10291374,
activity:10319920,
activity:10333407,
activity:10408205,
activity:10449039,
activity:10528971,
activity:10561033,
activity:10637002,
activity:10656087,
activity:10689312,
activity:10739837,
activity:10758245
|
