|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H15N3O2/c25-24(26)18-13-7-12-17(14-18)21-22-19(15-8-3-1-4-9-15)20(23-21)16-10-5-2-6-11-16/h1-14H,(H,22,23)
|
|
chemicalCompound:standardIn... |
ITVOIJZUSZICMF-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
[O-][N+](=O)c1cccc(c1)c2nc(c3ccccc3)c([nH]2)c4ccccc4
|
|
chemicalCompound:molecularF... |
C21 H15 N3 O2
|
|
chemicalCompound:moleculeId |
376236
|
|
chemicalCompound:mwFreebase |
341.363
|
|
chemicalCompound:alogp |
5.293
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
74.5
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
10.896
|
|
chemicalCompound:acdLogP |
4.947
|
|
chemicalCompound:acdLogD |
4.946
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
341.363
|
|
chemicalCompound:acdMostBpk... |
4.244
|
|
chemicalCompound:chemblId |
CHEMBL224913
|
|
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:1854269,
activity:1854293,
activity:1854317,
activity:1854341,
activity:1854365,
activity:1854389,
activity:1854413,
activity:1854437,
activity:1854461,
activity:1854485,
activity:1854509,
activity:4419683,
activity:8237335,
activity:8240659,
activity:8364644,
activity:8387967,
activity:8471992,
activity:8518617,
activity:8556826,
activity:8626102,
activity:8637598,
activity:8700435,
activity:8711138,
activity:8742297,
activity:8758342,
activity:8807987,
activity:8846533,
activity:8882150,
activity:8950073,
activity:8987344,
activity:9035281,
activity:9050406,
activity:9113439,
activity:9146818,
activity:9166957,
activity:9264224,
activity:9339518,
activity:9408964,
activity:9411582,
activity:9490573,
activity:9663186,
activity:9699708,
activity:9802561,
activity:9879732,
activity:9913577,
activity:9985845,
activity:10014612,
activity:10016780,
activity:10073209,
activity:10146926,
activity:10179964,
activity:10237646,
activity:10261853,
activity:10316419,
activity:10360736,
activity:10384272,
activity:10428617,
activity:10481752,
activity:10500226,
activity:10570808,
activity:10652936,
activity:10683659,
activity:10756663,
activity:10781129
|
