|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H13NO2/c1-10-5-2-3-7-12(10)15-9-11-6-4-8-13(16)14(11)17/h2-9,16-17H,1H3/b15-9+
|
|
chemicalCompound:standardIn... |
ZRCVEOZTIDPZGR-OQLLNIDSSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccccc1\N=C\c2cccc(O)c2O
|
|
chemicalCompound:molecularF... |
C14H13NO2
|
|
chemicalCompound:moleculeId |
1305292
|
|
chemicalCompound:mwFreebase |
227.259
|
|
chemicalCompound:alogp |
3.428
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
52.82
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.59
|
|
chemicalCompound:acdLogP |
3.294
|
|
chemicalCompound:acdLogD |
3.227
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
227.259
|
|
chemicalCompound:acdMostBpk... |
3.152
|
|
chemicalCompound:chemblId |
CHEMBL1984001
|
|
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:3659081,
activity:3674526,
activity:3728457,
activity:3775847,
activity:3969148,
activity:4027949,
activity:4139350,
activity:4320807,
activity:4387121,
activity:4424983,
activity:4516013,
activity:4588118,
activity:4590007,
activity:4608327,
activity:4624912,
activity:4678337,
activity:4679852,
activity:4856012,
activity:5039130,
activity:5405751,
activity:5727322,
activity:5831775,
activity:5979917,
activity:6434814,
activity:6794758,
activity:6814385,
activity:6853790,
activity:6940705,
activity:6970846,
activity:6987538,
activity:7063263,
activity:7101213,
activity:7246439,
activity:7347559,
activity:7402144,
activity:7462824,
activity:7550779,
activity:10089077
|
