|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
|
|
chemicalCompound:standardIn... |
KHOITXIGCFIULA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3
|
|
chemicalCompound:molecularF... |
C22 H19 N O4
|
|
chemicalCompound:moleculeId |
88841
|
|
chemicalCompound:mwFreebase |
361.391
|
|
chemicalCompound:alogp |
3.691
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
65.49
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.453
|
|
chemicalCompound:acdLogD |
3.452
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
361.391
|
|
chemicalCompound:acdMostBpk... |
4.693
|
|
chemicalCompound:chemblId |
CHEMBL942
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
1
|
|
chemicalCompound:dosedIngre... |
Yes
|
|
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 |
BISACODYL
|
|
chemicalCompound:firstAppro... |
2004
|
|
chemicalCompound:activity |
activity:3621567,
activity:3628051,
activity:3647833,
activity:3729282,
activity:3923030,
activity:3924703,
activity:4130602,
activity:4131768,
activity:4219213,
activity:4298347,
activity:4518879,
activity:4519291,
activity:4619516,
activity:4619587,
activity:4633115,
activity:4633311,
activity:4711860,
activity:4897979,
activity:4977378,
activity:4989535,
activity:5005966,
activity:5016857,
activity:5042576,
activity:5054727,
activity:5061448,
activity:5074430,
activity:5328774,
activity:5342705,
activity:5448170,
activity:5518204,
activity:5664506,
activity:5990798,
activity:6028889,
activity:6048785,
activity:6049528,
activity:6056151,
activity:6447078,
activity:6469909,
activity:6958544,
activity:7011260,
activity:7046954,
activity:7048527,
activity:7437178,
activity:7454494,
activity:7457390,
activity:7471608,
activity:7473707,
activity:7485451,
activity:7512605,
activity:7523560,
activity:7535089,
activity:7550032,
activity:7608268,
activity:7608269,
activity:7608270,
activity:7608271,
activity:7608272,
activity:7608273,
activity:7608274
|
