|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C11H16N4O.ClH/c1-15(2,3)9-11(16)14-13-8-10-4-6-12-7-5-10;/h4-8H,9H2,1-3H3;1H
|
|
chemicalCompound:standardIn... |
VRYSCCNPRKDFBN-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
[Cl-].C[N+](C)(C)CC(=O)N\N=C\c1ccncc1
|
|
chemicalCompound:molecularF... |
C11H17ClN4O
|
|
chemicalCompound:moleculeId |
1306518
|
|
chemicalCompound:mwFreebase |
221.279
|
|
chemicalCompound:alogp |
-1.481
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
54.35
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.447
|
|
chemicalCompound:acdLogP |
-2.315
|
|
chemicalCompound:acdLogD |
-2.271
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
256.732
|
|
chemicalCompound:acdMostBpk... |
3.064
|
|
chemicalCompound:chemblId |
CHEMBL1985227
|
|
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:8229949,
activity:8258338,
activity:8307964,
activity:8327469,
activity:8371487,
activity:8408653,
activity:8452967,
activity:8508586,
activity:8517418,
activity:8533148,
activity:8607588,
activity:8613999,
activity:8695039,
activity:8781210,
activity:8783676,
activity:8811552,
activity:8813588,
activity:8916382,
activity:8936912,
activity:8942488,
activity:8979878,
activity:9029885,
activity:9110097,
activity:9116797,
activity:9164585,
activity:9197067,
activity:9230013,
activity:9298596,
activity:9306283,
activity:9379519,
activity:9451933,
activity:9463152,
activity:9550658,
activity:9636608,
activity:9720468,
activity:9808464,
activity:9871512,
activity:9900508,
activity:9934211,
activity:9972126,
activity:9985001,
activity:9996243,
activity:10093509,
activity:10183547,
activity:10185165,
activity:10225897,
activity:10258504,
activity:10265208,
activity:10302444,
activity:10376944,
activity:10432058,
activity:10450666,
activity:10502575,
activity:10603564,
activity:10610948,
activity:10634422,
activity:10717467,
activity:10737650,
activity:10805765
|
