|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H13NO2S.BrH/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13;/h1-5,10,14-16H,6-7H2;1H
|
|
chemicalCompound:standardIn... |
QAIGGSDECIJPNW-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Br.Oc1ccc(cc1O)C2CNCc3sccc23
|
|
chemicalCompound:molecularF... |
C13H14BrNO2S
|
|
chemicalCompound:moleculeId |
705175
|
|
chemicalCompound:mwFreebase |
247.313
|
|
chemicalCompound:alogp |
2.049
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
3
|
|
chemicalCompound:psa |
80.73
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
9.7
|
|
chemicalCompound:acdLogP |
1.774
|
|
chemicalCompound:acdLogD |
0.574
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
328.225
|
|
chemicalCompound:acdMostBpk... |
8.58
|
|
chemicalCompound:chemblId |
CHEMBL1256191
|
|
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:3487059,
activity:3487060,
activity:3487061,
activity:3487062,
activity:3487063,
activity:3487064,
activity:3487065,
activity:3634121,
activity:3666383,
activity:3696346,
activity:3744279,
activity:3882399,
activity:3897340,
activity:3974136,
activity:4053222,
activity:4069630,
activity:4169980,
activity:4279440,
activity:4316857,
activity:4358694,
activity:4536209,
activity:4539034,
activity:4648549,
activity:4717634,
activity:4753835,
activity:4797060,
activity:4941849,
activity:4970536,
activity:5382693,
activity:5417686,
activity:5539235,
activity:5569940,
activity:5592382,
activity:5694014,
activity:5715894,
activity:5855570,
activity:5972105,
activity:6492091,
activity:6599723,
activity:6774224,
activity:6805596,
activity:6912919,
activity:6940268,
activity:7008911,
activity:7082083,
activity:7398256,
activity:7497192
|
