|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H17N3O2/c1-21(2)15-10-8-14(9-11-15)19-12-16-18(22)23-17(20-16)13-6-4-3-5-7-13/h3-12,22H,1-2H3/b19-12+
|
|
chemicalCompound:standardIn... |
FPBAVBNDEYMNGH-XDHOZWIPSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)c1ccc(cc1)\N=C\c2nc(oc2O)c3ccccc3
|
|
chemicalCompound:molecularF... |
C18H17N3O2
|
|
chemicalCompound:moleculeId |
1322772
|
|
chemicalCompound:mwFreebase |
307.346
|
|
chemicalCompound:alogp |
3.722
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
61.86
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
4.369
|
|
chemicalCompound:acdLogP |
4.536
|
|
chemicalCompound:acdLogD |
1.834
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
307.346
|
|
chemicalCompound:acdMostBpk... |
6.663
|
|
chemicalCompound:chemblId |
CHEMBL2001481
|
|
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:3606394,
activity:3614632,
activity:3652280,
activity:3684560,
activity:3774258,
activity:3781211,
activity:3913414,
activity:3970356,
activity:4048574,
activity:4057344,
activity:4100910,
activity:4291018,
activity:4323182,
activity:4356724,
activity:4547973,
activity:4735006,
activity:4752599,
activity:4880966,
activity:4922358,
activity:5021768,
activity:5509086,
activity:5854179,
activity:5861666,
activity:5866782,
activity:5946476,
activity:5988072,
activity:6040568,
activity:6041525,
activity:6042582,
activity:6043723,
activity:6474384,
activity:6558961,
activity:6751806,
activity:7029189,
activity:7245927,
activity:7286293,
activity:7417844,
activity:7443069,
activity:8366135,
activity:10612194
|
