|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H17BrN2O3/c19-14-6-4-13(5-7-14)18(22)16-12-15(21(23)24)8-9-17(16)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2
|
|
chemicalCompound:standardIn... |
KGXPAEXNOWUTLY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
[O-][N+](=O)c1ccc(N2CCCCC2)c(c1)C(=O)c3ccc(Br)cc3
|
|
chemicalCompound:molecularF... |
C18H17BrN2O3
|
|
chemicalCompound:moleculeId |
757333
|
|
chemicalCompound:mwFreebase |
389.243
|
|
chemicalCompound:alogp |
4.956
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
66.13
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
5.362
|
|
chemicalCompound:acdLogD |
5.362
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
389.243
|
|
chemicalCompound:acdMostBpk... |
0.308
|
|
chemicalCompound:chemblId |
CHEMBL1333449
|
|
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:3657578,
activity:3667809,
activity:3694912,
activity:3700427,
activity:3953628,
activity:4193236,
activity:4709825,
activity:4775520,
activity:4851726,
activity:4909740,
activity:4982227,
activity:5381870,
activity:5411472,
activity:5591606,
activity:5665453,
activity:5808088,
activity:5862909,
activity:5907924,
activity:5961481,
activity:6011093,
activity:6014282,
activity:6017474,
activity:6019493,
activity:6029651,
activity:6474083,
activity:6492033,
activity:6726098,
activity:7134093,
activity:7340035,
activity:7484054,
activity:9804054
|
