|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
|
|
chemicalCompound:standardIn... |
VHYCDWMUTMEGQY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
|
|
chemicalCompound:molecularF... |
C18H31NO4
|
|
chemicalCompound:moleculeId |
27417
|
|
chemicalCompound:mwFreebase |
325.443
|
|
chemicalCompound:alogp |
2.031
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
59.95
|
|
chemicalCompound:rtb |
12
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
13.86
|
|
chemicalCompound:acdLogP |
1.888
|
|
chemicalCompound:acdLogD |
-0.2
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
325.443
|
|
chemicalCompound:acdMostBpk... |
9.42
|
|
chemicalCompound:chemblId |
CHEMBL645
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
1
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
Yes
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:prefName |
BISOPROLOL
|
|
chemicalCompound:chebiParen... |
|
|
chemicalCompound:firstAppro... |
1986
|
|
chemicalCompound:activity |
activity:130633,
activity:450712,
activity:450713,
activity:450714,
activity:839542,
activity:839543,
activity:839544,
activity:879625,
activity:879626,
activity:879627,
activity:879628,
activity:2068033,
activity:2068050,
activity:2511069,
activity:2511102,
activity:2511115,
activity:2511154,
activity:2511193,
activity:2589721,
activity:2671415,
activity:2671416,
activity:2978376,
activity:2978529,
activity:2978551,
activity:2979731,
activity:2993355,
activity:2994706,
activity:2994963,
activity:2994990,
activity:2995014,
activity:3393678,
activity:3393679,
activity:3393680,
activity:3393681,
activity:3393682,
activity:3393683,
activity:3393684,
activity:3393685,
activity:3393686,
activity:3393687,
activity:3393688,
activity:3393689,
activity:3393690,
activity:3393691,
activity:3393692,
activity:3393693,
activity:5080530,
activity:5081689,
activity:5082079,
activity:5082892,
activity:5082934,
activity:5317140,
activity:5318091,
activity:5319042,
activity:5327024
|
