|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H17NO/c1-16-7-9-18(10-8-16)22(19-11-13-20(24)14-12-19)21(15-23)17-5-3-2-4-6-17/h2-14,24H,1H3/b22-21+
|
|
chemicalCompound:standardIn... |
YCHUKCZZGUEKDH-QURGRASLSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc(cc1)\C(=C(\C#N)/c2ccccc2)\c3ccc(O)cc3
|
|
chemicalCompound:molecularF... |
C22 H17 N O
|
|
chemicalCompound:moleculeId |
102604
|
|
chemicalCompound:mwFreebase |
311.376
|
|
chemicalCompound:alogp |
5.378
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
44.02
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
9.379
|
|
chemicalCompound:acdLogP |
4.523
|
|
chemicalCompound:acdLogD |
4.519
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
311.376
|
|
chemicalCompound:chemblId |
CHEMBL302647
|
|
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:619874,
activity:619875,
activity:619876,
activity:619877,
activity:619878,
activity:619879,
activity:619880,
activity:619881,
activity:619882,
activity:619883,
activity:619884,
activity:895614,
activity:895615,
activity:895616,
activity:895617,
activity:895618,
activity:895619
|
