|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H8ClFN4/c13-11-10-12(16-6-15-11)17-7-18(10)5-8-1-3-9(14)4-2-8/h1-4,6-7H,5H2
|
|
chemicalCompound:standardIn... |
AEWYJSMJIBBOBY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Fc1ccc(Cn2cnc3ncnc(Cl)c23)cc1
|
|
chemicalCompound:molecularF... |
C12 H8 Cl F N4
|
|
chemicalCompound:moleculeId |
297764
|
|
chemicalCompound:mwFreebase |
262.67
|
|
chemicalCompound:alogp |
2.63
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
43.6
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.163
|
|
chemicalCompound:acdLogD |
2.163
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
262.67
|
|
chemicalCompound:acdMostBpk... |
0.351
|
|
chemicalCompound:chemblId |
CHEMBL175528
|
|
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:1407718,
activity:1407719,
activity:1407813,
activity:1407814,
activity:1407815,
activity:1407816,
activity:1407817,
activity:1407818,
activity:1407819,
activity:1407820,
activity:1407821,
activity:1407822,
activity:1407823,
activity:1407824,
activity:1407825
|
