|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H23N3O2/c1-2-15-9-5-3-7-11(13-16)12(14-17)8-4-6-10-15/h16-17H,2-10H2,1H3/b13-11+,14-12+
|
|
chemicalCompound:standardIn... |
RAKNVXNDFBGSEL-PHEQNACWSA-N
|
|
chemicalCompound:canonicalS... |
CCN1CCCC\C(=N/O)\C(=N\O)\CCCC1
|
|
chemicalCompound:molecularF... |
C12H23N3O2
|
|
chemicalCompound:moleculeId |
1299312
|
|
chemicalCompound:mwFreebase |
241.33
|
|
chemicalCompound:alogp |
1.998
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
68.42
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
10.975
|
|
chemicalCompound:acdLogP |
1.98
|
|
chemicalCompound:acdLogD |
0
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
241.33
|
|
chemicalCompound:acdMostBpk... |
9.416
|
|
chemicalCompound:chemblId |
CHEMBL1978021
|
|
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:8268773,
activity:8283718,
activity:8315854,
activity:8385824,
activity:8419228,
activity:8461236,
activity:8494467,
activity:8512073,
activity:8514478,
activity:8588828,
activity:8653523,
activity:8718394,
activity:8769432,
activity:8801604,
activity:8862426,
activity:8893557,
activity:8913790,
activity:8952183,
activity:8981347,
activity:9017574,
activity:9082171,
activity:9094040,
activity:9126990,
activity:9198711,
activity:9224804,
activity:9236299,
activity:9300184,
activity:9367874,
activity:9369699,
activity:9444906,
activity:9460490,
activity:9539239,
activity:9688583,
activity:9735168,
activity:9788971,
activity:9840560,
activity:9877460,
activity:9944828,
activity:10014881,
activity:10043645,
activity:10069180,
activity:10156373,
activity:10198369,
activity:10244437,
activity:10288307,
activity:10316642,
activity:10345480,
activity:10391778,
activity:10424591,
activity:10512895,
activity:10531372,
activity:10600882,
activity:10605856,
activity:10690269,
activity:10714860,
activity:10778876,
activity:10811930
|
