|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H17NO2/c1-25-20-13-9-18(10-14-20)22(17-7-11-19(24)12-8-17)21(15-23)16-5-3-2-4-6-16/h2-14,24H,1H3/b22-21+
|
|
chemicalCompound:standardIn... |
SLEVTFRYAPIPJW-QURGRASLSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1)\C(=C(/C#N)\c2ccccc2)\c3ccc(O)cc3
|
|
chemicalCompound:molecularF... |
C22 H17 N O2
|
|
chemicalCompound:moleculeId |
102554
|
|
chemicalCompound:mwFreebase |
327.376
|
|
chemicalCompound:alogp |
4.875
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
53.25
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
9.438
|
|
chemicalCompound:acdLogP |
4.033
|
|
chemicalCompound:acdLogD |
4.029
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
327.376
|
|
chemicalCompound:chemblId |
CHEMBL64910
|
|
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:619896,
activity:619897,
activity:619898,
activity:619899,
activity:619900,
activity:619901,
activity:619902,
activity:619903,
activity:619904,
activity:619905,
activity:619906,
activity:879955,
activity:879956,
activity:879957,
activity:879958,
activity:879959,
activity:879960
|
