|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H11ClN2O4/c1-3-19-12(16)11-7(2)14(17)9-5-4-8(13)6-10(9)15(11)18/h4-6H,3H2,1-2H3
|
|
chemicalCompound:standardIn... |
ISBLIPQOSCSCFY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCOC(=O)c1c(C)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]
|
|
chemicalCompound:molecularF... |
C12H11ClN2O4
|
|
chemicalCompound:moleculeId |
471616
|
|
chemicalCompound:mwFreebase |
282.68
|
|
chemicalCompound:alogp |
1.185
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
77.22
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
0.156
|
|
chemicalCompound:acdLogD |
0.156
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
282.68
|
|
chemicalCompound:acdMostBpk... |
1.023
|
|
chemicalCompound:chemblId |
CHEMBL449055
|
|
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:2264580,
activity:2264581,
activity:5212657,
activity:5212669,
activity:5212681,
activity:5212692,
activity:5212703,
activity:5213746,
activity:5213757,
activity:5213768,
activity:5213779,
activity:5213790,
activity:5213801,
activity:5213812,
activity:5213815,
activity:5213818,
activity:5213821,
activity:5213824,
activity:5213827,
activity:5213830,
activity:5213839,
activity:5213846,
activity:5213853,
activity:5213856,
activity:5213858,
activity:5213860,
activity:5213861,
activity:5213862,
activity:5213863,
activity:5213864,
activity:5213865,
activity:5213866,
activity:5213867,
activity:5213872,
activity:5213873,
activity:5213874,
activity:5213875,
activity:5213876,
activity:5213877,
activity:5213878,
activity:5213881,
activity:5213882
|
