|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C10H9NO2/c12-6-7-4-5-11-10-8(7)2-1-3-9(10)13/h1-5,12-13H,6H2
|
|
chemicalCompound:standardIn... |
STAXGMKKJCRDRH-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
OCc1ccnc2c(O)cccc12
|
|
chemicalCompound:molecularF... |
C10H9NO2
|
|
chemicalCompound:moleculeId |
773262
|
|
chemicalCompound:mwFreebase |
175.184
|
|
chemicalCompound:alogp |
1.169
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
53.35
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
5
|
|
chemicalCompound:acdLogP |
0.877
|
|
chemicalCompound:acdLogD |
-0.178
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
175.184
|
|
chemicalCompound:acdMostBpk... |
9.591
|
|
chemicalCompound:chemblId |
CHEMBL1349378
|
|
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:3663448,
activity:3741256,
activity:3916827,
activity:3960208,
activity:4065065,
activity:4107819,
activity:4312335,
activity:4332139,
activity:4344766,
activity:4397821,
activity:4447305,
activity:4530352,
activity:4582357,
activity:4862303,
activity:5403582,
activity:5410992,
activity:5484907,
activity:5560347,
activity:5641908,
activity:5774630,
activity:5850505,
activity:5965224,
activity:6432014,
activity:6508526,
activity:6786672,
activity:6901323,
activity:7021659,
activity:7099069,
activity:7219375,
activity:7274240,
activity:7322848,
activity:7324811,
activity:7500531
|
