rdf:type |
|
chemicalCompound:standardIn... |
InChI=1S/C18H14BrNO3/c1-23-17-9-12(14(19)10-16(17)22)6-8-13-7-5-11-3-2-4-15(21)18(11)20-13/h2-10,21-22H,1H3/b8-6+
|
chemicalCompound:standardIn... |
YOCHPEADEQUVAH-SOFGYWHQSA-N
|
chemicalCompound:canonicalS... |
COc1cc(\C=C\c2ccc3cccc(O)c3n2)c(Br)cc1O
|
chemicalCompound:molecularF... |
C18H14BrNO3
|
chemicalCompound:moleculeId |
977886
|
chemicalCompound:mwFreebase |
372.213
|
chemicalCompound:alogp |
4.679
|
chemicalCompound:hba |
4
|
chemicalCompound:hbd |
2
|
chemicalCompound:psa |
62.58
|
chemicalCompound:rtb |
3
|
chemicalCompound:ro3Pass |
N
|
chemicalCompound:numRo5viol... |
0
|
chemicalCompound:medChemFri... |
Y
|
chemicalCompound:acdMostApk... |
8.585
|
chemicalCompound:acdLogP |
4.478
|
chemicalCompound:acdLogD |
3.958
|
chemicalCompound:molecularS... |
|
chemicalCompound:fullMwt |
372.213
|
chemicalCompound:acdMostBpk... |
9.935
|
chemicalCompound:chemblId |
CHEMBL1554002
|
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:3614329,
activity:3633126,
activity:3767137,
activity:3793092,
activity:3796952,
activity:3821319,
activity:4100193,
activity:4107438,
activity:4399920,
activity:4550759,
activity:4810489,
activity:4933534,
activity:4954127,
activity:5550916,
activity:5587926,
activity:5665176,
activity:5682917,
activity:5805026,
activity:5872899,
activity:5979666,
activity:6498377,
activity:7041045,
activity:7092476,
activity:7416410
|