|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2
|
|
chemicalCompound:standardIn... |
WOXFMYVTSLAQMO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
NCc1ccccn1
|
|
chemicalCompound:molecularF... |
C6H8N2
|
|
chemicalCompound:moleculeId |
47523
|
|
chemicalCompound:mwFreebase |
108.141
|
|
chemicalCompound:alogp |
0
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
38.9
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-0.26
|
|
chemicalCompound:acdLogD |
-1.369
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
108.141
|
|
chemicalCompound:acdMostBpk... |
8.7
|
|
chemicalCompound:chemblId |
CHEMBL32189
|
|
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:508628,
activity:908679,
activity:1759472,
activity:1759473,
activity:1759474,
activity:1902637,
activity:1902654,
activity:1902671,
activity:1902688,
activity:2017296,
activity:2017312,
activity:2032240,
activity:2032256,
activity:2032272,
activity:2143078,
activity:2143095,
activity:2143112,
activity:2143129,
activity:2271857,
activity:2271858,
activity:2271859,
activity:2566170,
activity:2566171,
activity:2566172,
activity:2566174,
activity:2583755,
activity:2593052,
activity:2593070,
activity:2593088,
activity:2593106,
activity:2593124,
activity:2630977,
activity:2630995,
activity:3094069,
activity:3094070,
activity:3108736,
activity:3108740,
activity:3108744,
activity:3108748,
activity:3108752,
activity:3108756,
activity:3127508,
activity:3127509,
activity:3127510,
activity:3127511,
activity:3212650,
activity:3212669,
activity:3212688,
activity:3212707
|
