|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H16BrClO3/c1-23-15-10-11-16(19(12-15)24-2)18(22)5-3-4-17(21)13-6-8-14(20)9-7-13/h3-12H,1-2H3/b5-3+,17-4-
|
|
chemicalCompound:standardIn... |
NUGGDHRUUIFFBM-PJXRBBBZSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(C(=O)\C=C\C=C(/Cl)\c2ccc(Br)cc2)c(OC)c1
|
|
chemicalCompound:molecularF... |
C19H16BrClO3
|
|
chemicalCompound:moleculeId |
604082
|
|
chemicalCompound:mwFreebase |
407.686
|
|
chemicalCompound:alogp |
5.254
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
35.53
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
5.506
|
|
chemicalCompound:acdLogD |
5.506
|
|
chemicalCompound:fullMwt |
407.686
|
|
chemicalCompound:chemblId |
CHEMBL610222
|
|
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:3114966,
activity:3114978,
activity:3114990,
activity:3115002,
activity:3115014,
activity:3115026,
activity:3115038,
activity:3115050,
activity:3115062,
activity:3115074,
activity:3115086,
activity:3115098,
activity:3115817,
activity:3115829,
activity:3115841,
activity:3115853,
activity:3115865,
activity:3115877,
activity:3115889,
activity:3115901,
activity:3115913,
activity:3115925,
activity:3115937,
activity:3115949,
activity:3115961,
activity:3115973,
activity:3115985,
activity:3115997
|
