|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H19BrN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2
|
|
chemicalCompound:standardIn... |
JLPIWKNGEVSKFT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Brc1ccc(cc1)C(=S)N2CCN(Cc3ccccc3)CC2
|
|
chemicalCompound:molecularF... |
C18H19BrN2S
|
|
chemicalCompound:moleculeId |
691142
|
|
chemicalCompound:mwFreebase |
375.326
|
|
chemicalCompound:alogp |
4.956
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
38.57
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.653
|
|
chemicalCompound:acdLogD |
4.647
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
375.326
|
|
chemicalCompound:acdMostBpk... |
5.574
|
|
chemicalCompound:chemblId |
CHEMBL1224683
|
|
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:3414752,
activity:3775796,
activity:4121576,
activity:4363491,
activity:4436546,
activity:4457512,
activity:4587936,
activity:4588065,
activity:4589943,
activity:4674599,
activity:4791915,
activity:5348404,
activity:5415734,
activity:5543213,
activity:5831049,
activity:5957391,
activity:6440872,
activity:6576661,
activity:6862801,
activity:6922365,
activity:10418258,
activity:10606620,
activity:10668537
|
