|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H16FN3O/c1-11-6-8-20(9-7-11)16-14(10-18)19-15(21-16)12-4-2-3-5-13(12)17/h2-5,11H,6-9H2,1H3
|
|
chemicalCompound:standardIn... |
HKTQMNIBQUGQPC-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC1CCN(CC1)c2oc(nc2C#N)c3ccccc3F
|
|
chemicalCompound:molecularF... |
C16H16FN3O
|
|
chemicalCompound:moleculeId |
763563
|
|
chemicalCompound:mwFreebase |
285.316
|
|
chemicalCompound:alogp |
3.621
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
53.06
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.293
|
|
chemicalCompound:acdLogD |
4.293
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
285.316
|
|
chemicalCompound:chemblId |
CHEMBL1339679
|
|
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:3635598,
activity:3684955,
activity:3713257,
activity:3801621,
activity:3804648,
activity:3877207,
activity:3923814,
activity:3985320,
activity:4013313,
activity:4084902,
activity:4131206,
activity:4207886,
activity:4433082,
activity:4444114,
activity:4619387,
activity:4633033,
activity:4710095,
activity:4781575,
activity:4811788,
activity:4994689,
activity:5336700,
activity:5358629,
activity:5551775,
activity:5589900,
activity:5650277,
activity:5703262,
activity:5802892,
activity:5890918,
activity:6566994,
activity:6626849,
activity:6823441,
activity:7414541,
activity:7479685
|
