|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H19N3O2/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)23-13-12-22-11-10-21-15-19-14-20-21/h1-9,14-15H,10-13H2
|
|
chemicalCompound:standardIn... |
MQBRUMAHHACPGI-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
C(COc1ccc(cc1)c2ccccc2)OCCn3cncn3
|
|
chemicalCompound:molecularF... |
C18H19N3O2
|
|
chemicalCompound:moleculeId |
921557
|
|
chemicalCompound:mwFreebase |
309.362
|
|
chemicalCompound:alogp |
2.815
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
49.17
|
|
chemicalCompound:rtb |
8
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.4
|
|
chemicalCompound:acdLogD |
3.4
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
309.362
|
|
chemicalCompound:acdMostBpk... |
2.725
|
|
chemicalCompound:chemblId |
CHEMBL1497673
|
|
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:3802470,
activity:3870000,
activity:3954754,
activity:4118162,
activity:4210976,
activity:4281523,
activity:4434183,
activity:4515244,
activity:4865858,
activity:4998855,
activity:5012752,
activity:5029101,
activity:5339375,
activity:5375068,
activity:5554739,
activity:5581648,
activity:5654524,
activity:5702339,
activity:5811539,
activity:5891236,
activity:6657390,
activity:7166054,
activity:7373714
|
