|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H14N4O3/c17-16(18)10-6-5-9(11-12(10)14-19-13-11)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2
|
|
chemicalCompound:standardIn... |
QXXDTEHNGZLGFT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
[O-][N+](=O)c1ccc(N2CCCCCC2)c3nonc13
|
|
chemicalCompound:molecularF... |
C12H14N4O3
|
|
chemicalCompound:moleculeId |
822696
|
|
chemicalCompound:mwFreebase |
262.265
|
|
chemicalCompound:alogp |
2.829
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
87.98
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.638
|
|
chemicalCompound:acdLogD |
3.638
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
262.265
|
|
chemicalCompound:chemblId |
CHEMBL1398812
|
|
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:3606090,
activity:3619950,
activity:3735982,
activity:3768231,
activity:3804464,
activity:4337290,
activity:4541379,
activity:4733261,
activity:4745444,
activity:4914667,
activity:4986531,
activity:5344420,
activity:5397301,
activity:5501045,
activity:5513603,
activity:5567602,
activity:5580256,
activity:5656780,
activity:5794458,
activity:5853190,
activity:5865789,
activity:5959287,
activity:6728421,
activity:6733710,
activity:6808357,
activity:6842139,
activity:6992587,
activity:7033085,
activity:7251253,
activity:7279761,
activity:7337655,
activity:10543297
|
