|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H15NOS/c18-16(12-19-14-7-2-1-3-8-14)17-11-10-13-6-4-5-9-15(13)17/h1-9H,10-12H2
|
|
chemicalCompound:standardIn... |
ZJXSCVDERLYXLA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C(CSc1ccccc1)N2CCc3ccccc23
|
|
chemicalCompound:molecularF... |
C16H15NOS
|
|
chemicalCompound:moleculeId |
996462
|
|
chemicalCompound:mwFreebase |
269.361
|
|
chemicalCompound:alogp |
3.288
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
45.61
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.983
|
|
chemicalCompound:acdLogD |
3.983
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
269.361
|
|
chemicalCompound:acdMostBpk... |
1
|
|
chemicalCompound:chemblId |
CHEMBL1572578
|
|
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:3816567,
activity:3846062,
activity:3878198,
activity:4051765,
activity:4235155,
activity:4474834,
activity:4708624,
activity:4807232,
activity:4883524,
activity:5533669,
activity:5563640,
activity:5582407,
activity:5663241,
activity:5881458,
activity:6607731,
activity:7154740,
activity:7403300
|
