|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C8H11NO3/c10-6-5-8(3-1-2-4-8)7(11)9(6)12/h12H,1-5H2
|
|
chemicalCompound:standardIn... |
BBDQLYDAXMXMLC-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
ON1C(=O)CC2(CCCC2)C1=O
|
|
chemicalCompound:molecularF... |
C8 H11 N O3
|
|
chemicalCompound:moleculeId |
194064
|
|
chemicalCompound:mwFreebase |
169.178
|
|
chemicalCompound:alogp |
0.64
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
57.61
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.879
|
|
chemicalCompound:acdLogP |
-0.26
|
|
chemicalCompound:acdLogD |
-0.385
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
169.178
|
|
chemicalCompound:chemblId |
CHEMBL119570
|
|
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:36577,
activity:36578,
activity:36579,
activity:36580,
activity:36581,
activity:36582,
activity:36583,
activity:36584,
activity:36585,
activity:36586,
activity:36587,
activity:36588,
activity:36589,
activity:1097771
|
