|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H16N2O3/c1-2-25-21(24)18-13-16(14-22)20(26-17-11-7-4-8-12-17)23-19(18)15-9-5-3-6-10-15/h3-13H,2H2,1H3
|
|
chemicalCompound:standardIn... |
VTKBDLHBAOQTAO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCOC(=O)c1cc(C#N)c(Oc2ccccc2)nc1c3ccccc3
|
|
chemicalCompound:molecularF... |
C21H16N2O3
|
|
chemicalCompound:moleculeId |
742713
|
|
chemicalCompound:mwFreebase |
344.363
|
|
chemicalCompound:alogp |
4.808
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
72.21
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.91
|
|
chemicalCompound:acdLogD |
4.91
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
344.363
|
|
chemicalCompound:chemblId |
CHEMBL1318829
|
|
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:3701181,
activity:3736677,
activity:3787903,
activity:3811257,
activity:3926512,
activity:4129930,
activity:4413494,
activity:4603380,
activity:5335406,
activity:5574209,
activity:5664417,
activity:5804273,
activity:5966690,
activity:6566380,
activity:6712651,
activity:7161754
|
