|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H17N3O3S/c1-10-4-6-13(7-5-10)14-9-25-18(19-14)21-17(24)16(12(3)20-21)15(23)8-11(2)22/h4-9,23-24H,1-3H3/b15-8-
|
|
chemicalCompound:standardIn... |
NQPHLODWYVCGRN-NVNXTCNLSA-N
|
|
chemicalCompound:canonicalS... |
CC(=O)\C=C(/O)\c1c(C)nn(c1O)c2nc(cs2)c3ccc(C)cc3
|
|
chemicalCompound:molecularF... |
C18H17N3O3S
|
|
chemicalCompound:moleculeId |
753377
|
|
chemicalCompound:mwFreebase |
355.411
|
|
chemicalCompound:alogp |
3.312
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
116.48
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
7.062
|
|
chemicalCompound:acdLogP |
4.719
|
|
chemicalCompound:acdLogD |
4.134
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
355.411
|
|
chemicalCompound:chemblId |
CHEMBL1329493
|
|
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:4009841,
activity:4016658,
activity:4069771,
activity:4539369,
activity:4785617,
activity:4948266,
activity:5057817,
activity:5552870,
activity:5580508,
activity:5710123,
activity:5883547,
activity:6469108,
activity:6593131,
activity:6748939,
activity:7143737,
activity:7422089
|
