|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H29ClN2O4/c1-3-4-7-23-8-5-14(6-9-23)13-27-20(24)15-12-16(21)17(22-2)19-18(15)25-10-11-26-19/h12,14,22H,3-11,13H2,1-2H3
|
|
chemicalCompound:standardIn... |
WKWADEWWLCVVLF-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCCCN1CCC(COC(=O)c2cc(Cl)c(NC)c3OCCOc23)CC1
|
|
chemicalCompound:molecularF... |
C20H29ClN2O4
|
|
chemicalCompound:moleculeId |
707231
|
|
chemicalCompound:mwFreebase |
396.908
|
|
chemicalCompound:alogp |
3.961
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
60.03
|
|
chemicalCompound:rtb |
8
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.803
|
|
chemicalCompound:acdLogD |
3.08
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
396.908
|
|
chemicalCompound:acdMostBpk... |
9.125
|
|
chemicalCompound:chemblId |
CHEMBL1258223
|
|
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:3502683,
activity:3502684,
activity:3502685,
activity:3502686,
activity:3502687,
activity:3502688,
activity:3502689,
activity:3502690,
activity:3502691,
activity:3502692,
activity:3502693,
activity:3502694,
activity:3502698,
activity:3502709,
activity:3502724,
activity:3502737,
activity:3502748,
activity:3502749,
activity:3502750,
activity:3502751,
activity:3502752,
activity:3502753,
activity:3502754,
activity:3502755,
activity:3502756,
activity:3502757,
activity:3502758,
activity:3502759,
activity:3502760,
activity:3502761,
activity:3502762,
activity:3502763,
activity:3502764,
activity:3502765,
activity:3502766,
activity:3502767,
activity:3502768,
activity:3502769,
activity:3502770,
activity:3502771,
activity:3502772,
activity:3502773,
activity:3502774,
activity:3502775,
activity:3502776,
activity:3502777,
activity:3502778,
activity:3502779,
activity:3502780,
activity:3502781,
activity:3502782,
activity:3502783,
activity:3502784,
activity:3502785,
activity:3502786,
activity:3502787,
activity:3502788,
activity:3502789,
activity:3502790,
activity:3502791,
activity:3502903
|
