|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H16ClNO4.K/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;/h3-9H,10H2,1-2H3,(H,22,23);/q;+1
|
|
chemicalCompound:standardIn... |
CTLBXOFGMSQAQY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
[K+].COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3
|
|
chemicalCompound:molecularF... |
C19H16ClKNO4
|
|
chemicalCompound:moleculeId |
1294067
|
|
chemicalCompound:mwFreebase |
357.788
|
|
chemicalCompound:alogp |
4.235
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
68.53
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
3.961
|
|
chemicalCompound:acdLogP |
4.251
|
|
chemicalCompound:acdLogD |
0.984
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
396.886
|
|
chemicalCompound:chemblId |
CHEMBL1972776
|
|
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:8232656,
activity:8288866,
activity:8353618,
activity:8364294,
activity:8383356,
activity:8451617,
activity:8476048,
activity:8540853,
activity:8560908,
activity:8625773,
activity:8637467,
activity:8706544,
activity:8746455,
activity:8753663,
activity:8843928,
activity:8850578,
activity:8881689,
activity:8949691,
activity:8982638,
activity:9050031,
activity:9057580,
activity:9122040,
activity:9146473,
activity:9162282,
activity:9268281,
activity:9270801,
activity:9334955,
activity:9408701,
activity:9411303,
activity:9487822,
activity:9490351,
activity:9662980,
activity:9737295,
activity:9769896,
activity:9834968,
activity:9846055,
activity:9875081,
activity:9913094,
activity:10012230,
activity:10020645,
activity:10032092,
activity:10131395,
activity:10146622,
activity:10261615,
activity:10268345,
activity:10356065,
activity:10379646,
activity:10426250,
activity:10449694,
activity:10477153,
activity:10574709,
activity:10655155,
activity:10656923,
activity:10683216,
activity:10776565
|
