|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
|
|
chemicalCompound:standardIn... |
HENHQTJCDFNZOI-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Nc1ccc2c3ccccc3C(=O)C(=O)c2c1
|
|
chemicalCompound:molecularF... |
C14 H9 N O2
|
|
chemicalCompound:moleculeId |
77850
|
|
chemicalCompound:mwFreebase |
223.227
|
|
chemicalCompound:alogp |
2.061
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
60.16
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
1.646
|
|
chemicalCompound:acdLogD |
1.646
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
223.227
|
|
chemicalCompound:acdMostBpk... |
2.26
|
|
chemicalCompound:chemblId |
CHEMBL417727
|
|
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:382911,
activity:382912,
activity:382913,
activity:382914,
activity:382915,
activity:382916,
activity:382917,
activity:382918,
activity:382919,
activity:382920,
activity:3623599,
activity:3634143,
activity:3675572,
activity:3698932,
activity:3737719,
activity:3766561,
activity:3776774,
activity:3789688,
activity:3824808,
activity:3835319,
activity:3877277,
activity:3906046,
activity:3950420,
activity:3952365,
activity:3984349,
activity:4009021,
activity:4072079,
activity:4077605,
activity:4107988,
activity:4120312,
activity:4127498,
activity:4197850,
activity:4277707,
activity:4277751,
activity:4278282,
activity:4281796,
activity:4302596,
activity:4339786,
activity:4404550,
activity:4404896,
activity:4414388,
activity:4417954,
activity:4420630,
activity:4432341,
activity:4517891,
activity:4532920,
activity:4548599,
activity:4564610,
activity:4586371,
activity:4587392,
activity:4682297,
activity:4693863,
activity:4699996,
activity:4729395,
activity:4763434,
activity:4777716,
activity:4779777,
activity:4839558,
activity:4849763,
activity:4860525,
activity:4913948,
activity:4922839,
activity:4925546,
activity:4928447,
activity:4957865,
activity:4966652,
activity:4984557
|
