|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H18BrNO/c1-13-17(12-15-4-2-3-5-18(15)21-13)19(22)11-8-14-6-9-16(20)10-7-14/h6-12H,2-5H2,1H3/b11-8+
|
|
chemicalCompound:standardIn... |
UGBVQJDTOZWKNQ-DHZHZOJOSA-N
|
|
chemicalCompound:canonicalS... |
Cc1nc2CCCCc2cc1C(=O)\C=C\c3ccc(Br)cc3
|
|
chemicalCompound:molecularF... |
C19H18BrNO
|
|
chemicalCompound:moleculeId |
914963
|
|
chemicalCompound:mwFreebase |
356.256
|
|
chemicalCompound:alogp |
5.102
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
29.96
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.373
|
|
chemicalCompound:acdLogD |
3.372
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
356.256
|
|
chemicalCompound:acdMostBpk... |
4.66
|
|
chemicalCompound:chemblId |
CHEMBL1491079
|
|
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:3648586,
activity:3856612,
activity:3865129,
activity:4037378,
activity:4097998,
activity:4224157,
activity:4415517,
activity:4516625,
activity:4794455,
activity:4859434,
activity:5355030,
activity:5406752,
activity:5437597,
activity:5656659,
activity:5681391,
activity:5789716,
activity:5856837,
activity:5861046,
activity:5878731,
activity:5879318,
activity:5881686,
activity:5983832,
activity:6449438,
activity:6512677,
activity:6693944,
activity:6805719,
activity:6840131,
activity:6920427,
activity:6966752,
activity:6975486,
activity:7042783,
activity:7129202,
activity:7263396,
activity:7368592,
activity:7447356,
activity:9778281,
activity:9791511,
activity:9987487,
activity:10263228,
activity:10426850,
activity:10433606
|
