|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H11BrO2/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10H2/b12-9+
|
|
chemicalCompound:standardIn... |
AYZMBXVSUXNTKR-FMIVXFBMSA-N
|
|
chemicalCompound:canonicalS... |
Brc1ccc(\C=C\2/COc3ccccc3C2=O)cc1
|
|
chemicalCompound:molecularF... |
C16H11BrO2
|
|
chemicalCompound:moleculeId |
447304
|
|
chemicalCompound:mwFreebase |
315.161
|
|
chemicalCompound:alogp |
4.147
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
26.3
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.737
|
|
chemicalCompound:acdLogD |
2.737
|
|
chemicalCompound:fullMwt |
315.161
|
|
chemicalCompound:chemblId |
CHEMBL451745
|
|
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:2205719,
activity:2205731,
activity:2205743,
activity:2205756,
activity:2205774,
activity:2205786,
activity:2205798,
activity:2205810,
activity:2205822,
activity:2205834,
activity:2205845
|
