|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H22N2O2/c1-2-11-22-19(23)15-8-6-7-14-17(21-12-4-3-5-13-21)10-9-16(18(14)15)20(22)24/h6-10H,2-5,11-13H2,1H3
|
|
chemicalCompound:standardIn... |
HQMQFHFVFAVFDV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCCN1C(=O)c2cccc3c(ccc(C1=O)c23)N4CCCCC4
|
|
chemicalCompound:molecularF... |
C20H22N2O2
|
|
chemicalCompound:moleculeId |
854068
|
|
chemicalCompound:mwFreebase |
322.401
|
|
chemicalCompound:alogp |
3.722
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
40.62
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.581
|
|
chemicalCompound:acdLogD |
3.581
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
322.401
|
|
chemicalCompound:acdMostBpk... |
3.507
|
|
chemicalCompound:chemblId |
CHEMBL1430184
|
|
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:3632900,
activity:3736057,
activity:3772039,
activity:3788178,
activity:3844057,
activity:3852424,
activity:4300389,
activity:4357334,
activity:4487718,
activity:4614815,
activity:4725748,
activity:4733336,
activity:4745519,
activity:4932099,
activity:5022381,
activity:5386852,
activity:5504126,
activity:5674926,
activity:5722749,
activity:5810291,
activity:5852362,
activity:5911867,
activity:5961953,
activity:5963778,
activity:6470825,
activity:6712936,
activity:6721677,
activity:6802788,
activity:7219865,
activity:7311469,
activity:7413240,
activity:7448264,
activity:10608013
|
