|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C24H21NO2/c1-17(2)27-22-14-10-20(11-15-22)24(19-8-12-21(26)13-9-19)23(16-25)18-6-4-3-5-7-18/h3-15,17,26H,1-2H3/b24-23+
|
|
chemicalCompound:standardIn... |
XJVMJSDIQMKXBV-WCWDXBQESA-N
|
|
chemicalCompound:canonicalS... |
CC(C)Oc1ccc(cc1)\C(=C(/C#N)\c2ccccc2)\c3ccc(O)cc3
|
|
chemicalCompound:molecularF... |
C24 H21 N O2
|
|
chemicalCompound:moleculeId |
102589
|
|
chemicalCompound:mwFreebase |
355.429
|
|
chemicalCompound:alogp |
5.601
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
53.25
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
9.455
|
|
chemicalCompound:acdLogP |
4.896
|
|
chemicalCompound:acdLogD |
4.892
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
355.429
|
|
chemicalCompound:chemblId |
CHEMBL417964
|
|
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:615860,
activity:615861,
activity:615862,
activity:615863,
activity:615864,
activity:615865,
activity:615866,
activity:615867,
activity:615868,
activity:615869,
activity:615870,
activity:889746,
activity:889747,
activity:889748,
activity:889749,
activity:889750,
activity:889751
|
