|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H19BrO2/c1-2-16(12-3-7-14(19)8-4-12)17(11-18)13-5-9-15(20)10-6-13/h3-10,16-17,19-20H,2,11H2,1H3/t16-,17+/m1/s1
|
|
chemicalCompound:standardIn... |
DXBQUTUBYLSLOU-SJORKVTESA-N
|
|
chemicalCompound:canonicalS... |
CC[C@@H]([C@@H](CBr)c1ccc(O)cc1)c2ccc(O)cc2
|
|
chemicalCompound:molecularF... |
C17 H19 Br O2
|
|
chemicalCompound:moleculeId |
32414
|
|
chemicalCompound:mwFreebase |
335.236
|
|
chemicalCompound:alogp |
4.927
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
40.46
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
9.855
|
|
chemicalCompound:acdLogP |
4.508
|
|
chemicalCompound:acdLogD |
4.505
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
335.236
|
|
chemicalCompound:chemblId |
CHEMBL24212
|
|
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:268666,
activity:268667,
activity:268668,
activity:268669,
activity:268670,
activity:268671,
activity:268672,
activity:268673,
activity:268674,
activity:268675,
activity:268676,
activity:268677,
activity:268678,
activity:268679,
activity:268680,
activity:268681,
activity:268682,
activity:268683,
activity:268684,
activity:268685,
activity:268686,
activity:268687,
activity:268688,
activity:268689,
activity:268690,
activity:268691,
activity:268692,
activity:268693,
activity:268694,
activity:268695,
activity:268696,
activity:268697,
activity:268698,
activity:268699,
activity:268700,
activity:268701,
activity:268702,
activity:268703,
activity:268704,
activity:268705,
activity:268706,
activity:268707,
activity:268708,
activity:268709,
activity:268710,
activity:268711,
activity:268712,
activity:268713,
activity:268714,
activity:268715,
activity:268716,
activity:268717,
activity:268718,
activity:268719,
activity:268720,
activity:268721,
activity:268722,
activity:268723,
activity:268724,
activity:268725,
activity:268726,
activity:268727,
activity:268728,
activity:268729,
activity:268730,
activity:268731,
activity:268732
|
