|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H22N2O2/c1-3-22(4-2)15-18-20(24)19(16-11-7-5-8-12-16)23(21(18)25)17-13-9-6-10-14-17/h5-15,19H,3-4H2,1-2H3/b18-15-
|
|
chemicalCompound:standardIn... |
PMPGPTXYPGZLSW-SDXDJHTJSA-N
|
|
chemicalCompound:canonicalS... |
CCN(CC)\C=C/1\C(=O)C(N(C1=O)c2ccccc2)c3ccccc3
|
|
chemicalCompound:molecularF... |
C21H22N2O2
|
|
chemicalCompound:moleculeId |
1310131
|
|
chemicalCompound:mwFreebase |
334.412
|
|
chemicalCompound:alogp |
3.104
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
40.62
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.903
|
|
chemicalCompound:acdLogD |
3.903
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
334.412
|
|
chemicalCompound:acdMostBpk... |
4.122
|
|
chemicalCompound:chemblId |
CHEMBL1988840
|
|
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:8243720,
activity:8254087,
activity:8303670,
activity:8318825,
activity:8408865,
activity:8440045,
activity:8482249,
activity:8524319,
activity:8580686,
activity:8601003,
activity:8661696,
activity:8682015,
activity:8772629,
activity:8779422,
activity:8809301,
activity:8856974,
activity:8907894,
activity:8932692,
activity:8975547,
activity:9070753,
activity:9076325,
activity:9099384,
activity:9101629,
activity:9192757,
activity:9236756,
activity:9292075,
activity:9297708,
activity:9364709,
activity:9370972,
activity:9443617,
activity:9454689,
activity:9521882,
activity:9695611,
activity:9710032,
activity:9716344,
activity:9796151,
activity:9867336,
activity:9896310,
activity:9930003,
activity:9967864,
activity:10029087,
activity:10044483,
activity:10085104,
activity:10153077,
activity:10176673,
activity:10221517,
activity:10254261,
activity:10261131,
activity:10276648,
activity:10372868,
activity:10402209,
activity:10446600,
activity:10498386,
activity:10599480,
activity:10606874,
activity:10621763,
activity:10704625,
activity:10724748,
activity:10797520
|
