|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H19N3/c1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15/h5-7,9-10H,1-4H3,(H2,16,17)
|
|
chemicalCompound:standardIn... |
MLYWMQGNWPKICW-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(C)c1cccc(C(C)C)c1\N=C(\N)/C#N
|
|
chemicalCompound:molecularF... |
C14H19N3
|
|
chemicalCompound:moleculeId |
1286166
|
|
chemicalCompound:mwFreebase |
229.321
|
|
chemicalCompound:alogp |
3.418
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
62.16
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.666
|
|
chemicalCompound:acdLogD |
3.666
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
229.321
|
|
chemicalCompound:acdMostBpk... |
1.643
|
|
chemicalCompound:chemblId |
CHEMBL1964875
|
|
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:8276062,
activity:8325865,
activity:8341151,
activity:8384850,
activity:8422114,
activity:8466420,
activity:8531121,
activity:8551030,
activity:8598582,
activity:8627644,
activity:8712501,
activity:8727759,
activity:8730281,
activity:8831622,
activity:8879085,
activity:8930051,
activity:8969351,
activity:8997528,
activity:9029052,
activity:9123567,
activity:9130113,
activity:9154729,
activity:9215004,
activity:9243450,
activity:9262987,
activity:9316272,
activity:9319766,
activity:9323258,
activity:9397073,
activity:9465223,
activity:9476418,
activity:9634982,
activity:9649473,
activity:9736306,
activity:9738151,
activity:9821473,
activity:9847694,
activity:9889122,
activity:9919294,
activity:9951823,
activity:10088057,
activity:10091404,
activity:10106718,
activity:10128124,
activity:10205641,
activity:10243493,
activity:10282562,
activity:10394402,
activity:10399513,
activity:10443828,
activity:10492865,
activity:10520130,
activity:10552468,
activity:10554991,
activity:10628223,
activity:10647475,
activity:10680486,
activity:10730947,
activity:10749424,
activity:10817691
|
