|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3
|
|
chemicalCompound:standardIn... |
IRYJRGCIQBGHIV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1C(=O)OC(C)(C)C1=O
|
|
chemicalCompound:molecularF... |
C6H9NO3
|
|
chemicalCompound:moleculeId |
31804
|
|
chemicalCompound:mwFreebase |
143.141
|
|
chemicalCompound:alogp |
0.488
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
46.61
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
0.792
|
|
chemicalCompound:acdLogD |
0.792
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
143.141
|
|
chemicalCompound:chemblId |
CHEMBL695
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
1
|
|
chemicalCompound:dosedIngre... |
Yes
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
Yes
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:prefName |
TRIMETHADIONE
|
|
chemicalCompound:activity |
activity:412545,
activity:412546,
activity:412547,
activity:412548,
activity:868057,
activity:1022274,
activity:1022275,
activity:1022276,
activity:1022277,
activity:1022278,
activity:1134833,
activity:1134834,
activity:1134835,
activity:1134836,
activity:1134837,
activity:2171254,
activity:2171255,
activity:2591861,
activity:2591950,
activity:3390676,
activity:3390677,
activity:3390678,
activity:3390679,
activity:3390680,
activity:3390681,
activity:3390682,
activity:3390683,
activity:3390684,
activity:3390685,
activity:3390686,
activity:3390687,
activity:3390688,
activity:3390689,
activity:3390690,
activity:3390691,
activity:3653870,
activity:5080480,
activity:5080501,
activity:5080534,
activity:5080535,
activity:5080587,
activity:5081348,
activity:5081878,
activity:5082457,
activity:5316006,
activity:5316785,
activity:5317934,
activity:5318885,
activity:5319836,
activity:5324338,
activity:5324339,
activity:5324340,
activity:5324341,
activity:5324342,
activity:5324343,
activity:5324344,
activity:5324345,
activity:5324346,
activity:5324347
|
