|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3
|
|
chemicalCompound:standardIn... |
BKRMCDAOAQWNTG-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1
|
|
chemicalCompound:molecularF... |
C18H16N2O
|
|
chemicalCompound:moleculeId |
23172
|
|
chemicalCompound:mwFreebase |
276.332
|
|
chemicalCompound:alogp |
4.037
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
37.9
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.978
|
|
chemicalCompound:acdLogD |
4.844
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
276.332
|
|
chemicalCompound:acdMostBpk... |
6.96
|
|
chemicalCompound:chemblId |
CHEMBL19954
|
|
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:471207,
activity:471208,
activity:575041,
activity:905643,
activity:905644,
activity:905645,
activity:905646,
activity:905647,
activity:1128844,
activity:1128845,
activity:1128846,
activity:1128847,
activity:1611797,
activity:1611798,
activity:1611799,
activity:1611800,
activity:2297380,
activity:2352689,
activity:2352696,
activity:2435070,
activity:3629282,
activity:3657216,
activity:3674558,
activity:3728672,
activity:3767446,
activity:3790277,
activity:3814149,
activity:3857811,
activity:3895608,
activity:3951505,
activity:3969273,
activity:4028709,
activity:4081177,
activity:4095653,
activity:4127642,
activity:4242837,
activity:4302720,
activity:4339050,
activity:4347786,
activity:4387254,
activity:4388910,
activity:4394537,
activity:4415070,
activity:4425149,
activity:4584571,
activity:4591128,
activity:4682427,
activity:4690514,
activity:4701789,
activity:4722120,
activity:4766774,
activity:4767480,
activity:4825848,
activity:4843648,
activity:4849907,
activity:4856077,
activity:4926980,
activity:4932761,
activity:4937551,
activity:4992840,
activity:5002722,
activity:5011714,
activity:5020137,
activity:5043037,
activity:5405816,
activity:5421440,
activity:5462256
|
