|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C8H16N6/c1-5(11-9)7(3)13-14-8(4)6(2)12-10/h9-10H2,1-4H3/b11-5+,12-6+,13-7+,14-8+
|
|
chemicalCompound:standardIn... |
HHYHTXIRMGYIGZ-JRXATRHQSA-N
|
|
chemicalCompound:canonicalS... |
C\C(=N/N)\C(=N\N=C(/C)\C(=N\N)\C)\C
|
|
chemicalCompound:molecularF... |
C8H16N6
|
|
chemicalCompound:moleculeId |
1307976
|
|
chemicalCompound:mwFreebase |
196.253
|
|
chemicalCompound:alogp |
-1.014
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
101.47
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
0.279
|
|
chemicalCompound:acdLogD |
0.277
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
196.253
|
|
chemicalCompound:acdMostBpk... |
5.071
|
|
chemicalCompound:chemblId |
CHEMBL1986685
|
|
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:8230283,
activity:8245185,
activity:8309832,
activity:8366276,
activity:8395816,
activity:8416036,
activity:8477676,
activity:8501972,
activity:8515288,
activity:8571622,
activity:8592070,
activity:8673190,
activity:8723260,
activity:8763673,
activity:8800233,
activity:8848036,
activity:8898871,
activity:8919447,
activity:8966633,
activity:9066114,
activity:9067259,
activity:9090583,
activity:9092733,
activity:9183735,
activity:9227928,
activity:9283198,
activity:9351746,
activity:9359261,
activity:9432657,
activity:9445948,
activity:9504455,
activity:9517626,
activity:9687210,
activity:9701208,
activity:9707498,
activity:9787619,
activity:9858446,
activity:9887437,
activity:9921106,
activity:9959018,
activity:10024530,
activity:10035860,
activity:10076427,
activity:10148542,
activity:10167834,
activity:10208553,
activity:10272146,
activity:10321800,
activity:10364049,
activity:10438024,
activity:10466456,
activity:10489515,
activity:10586920,
activity:10613110,
activity:10667143,
activity:10695736,
activity:10715899,
activity:10788794
|
