|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2
|
|
chemicalCompound:standardIn... |
ATGUVEKSASEFFO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Nc1ccc(Nc2ccccc2)cc1
|
|
chemicalCompound:molecularF... |
C12H12N2
|
|
chemicalCompound:moleculeId |
581704
|
|
chemicalCompound:mwFreebase |
184.237
|
|
chemicalCompound:alogp |
2.633
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
38.04
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.293
|
|
chemicalCompound:acdLogD |
2.292
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
184.237
|
|
chemicalCompound:acdMostBpk... |
5.2
|
|
chemicalCompound:chemblId |
CHEMBL572203
|
|
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:chebiParen... |
|
|
chemicalCompound:activity |
activity:2988373,
activity:3737846,
activity:3944403,
activity:3984548,
activity:4032688,
activity:4120840,
activity:4127501,
activity:4198505,
activity:4292902,
activity:4302598,
activity:4361822,
activity:4404564,
activity:4456387,
activity:4511622,
activity:4532942,
activity:4603637,
activity:4682300,
activity:4781888,
activity:4867708,
activity:5389132,
activity:5727986,
activity:5778550,
activity:5807635,
activity:5859204,
activity:5962298,
activity:5978130,
activity:5990964,
activity:6040795,
activity:6043973,
activity:6051283,
activity:6067843,
activity:6549931,
activity:6558735,
activity:6601026,
activity:6739202,
activity:6750485,
activity:6764963,
activity:6891950,
activity:7011357,
activity:7022465,
activity:7039527,
activity:7049474,
activity:7193201,
activity:7294859
|
