|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1
|
|
chemicalCompound:standardIn... |
JZQKKSLKJUAGIC-NSHDSACASA-N
|
|
chemicalCompound:canonicalS... |
CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
|
|
chemicalCompound:molecularF... |
C14H20N2O2
|
|
chemicalCompound:moleculeId |
190074
|
|
chemicalCompound:mwFreebase |
248.321
|
|
chemicalCompound:alogp |
1.925
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
3
|
|
chemicalCompound:psa |
57.28
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
13.942
|
|
chemicalCompound:acdLogP |
1.68
|
|
chemicalCompound:acdLogD |
-0.502
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
248.321
|
|
chemicalCompound:acdMostBpk... |
9.541
|
|
chemicalCompound:chemblId |
CHEMBL117405
|
|
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:chebiParen... |
|
|
chemicalCompound:activity |
activity:126705,
activity:451410,
activity:451411,
activity:3490969,
activity:3629520,
activity:3658902,
activity:3982059,
activity:4192395,
activity:4411489,
activity:4754019,
activity:4893841,
activity:5775910,
activity:5788819,
activity:5991164,
activity:6006817,
activity:6020848,
activity:6032186,
activity:6035563,
activity:6736444,
activity:6842512,
activity:7081130,
activity:7487690,
activity:7628633,
activity:7628634,
activity:7628635,
activity:7628636,
activity:7628637,
activity:7628638,
activity:7628639,
activity:7628640,
activity:7628641,
activity:7628642,
activity:7628643,
activity:7628644,
activity:7628645,
activity:7628646,
activity:7628647,
activity:7628648,
activity:7628649,
activity:7628650,
activity:7628651,
activity:7628652,
activity:7628653,
activity:7628654,
activity:7628655,
activity:7628656,
activity:7628657,
activity:7628658,
activity:7628659,
activity:7628660,
activity:7628661,
activity:7628662,
activity:7628663,
activity:7628664,
activity:7628665,
activity:7628666,
activity:7628667,
activity:7628668,
activity:7628669,
activity:7628670,
activity:7628671,
activity:7628672,
activity:7628673,
activity:7628674,
activity:7628675
|
