|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+
|
|
chemicalCompound:standardIn... |
BYUCSFWXCMTYOI-ZRDIBKRKSA-N
|
|
chemicalCompound:canonicalS... |
Br\C=C\1/CCC(C(=O)O1)c2cccc3ccccc23
|
|
chemicalCompound:molecularF... |
C16H13BrO2
|
|
chemicalCompound:moleculeId |
23
|
|
chemicalCompound:mwFreebase |
317.177
|
|
chemicalCompound:alogp |
3.523
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
26.3
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.392
|
|
chemicalCompound:acdLogD |
4.392
|
|
chemicalCompound:fullMwt |
317.177
|
|
chemicalCompound:chemblId |
CHEMBL6206
|
|
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:269183,
activity:269184,
activity:1493520,
activity:2381551,
activity:3655412,
activity:3697290,
activity:3765267,
activity:3808413,
activity:3874820,
activity:3897406,
activity:3903653,
activity:3919484,
activity:3964089,
activity:3974302,
activity:4058303,
activity:4188526,
activity:4279574,
activity:4403429,
activity:4522857,
activity:4527987,
activity:4536344,
activity:4583575,
activity:4705000,
activity:4737935,
activity:4753986,
activity:4817221,
activity:4886071,
activity:4893301,
activity:5065196,
activity:5337579,
activity:5346366,
activity:5569992,
activity:5573054,
activity:5759217,
activity:5776955,
activity:5779254,
activity:5851533,
activity:5868510,
activity:5976196,
activity:6438604,
activity:6455489,
activity:6787564,
activity:6971117,
activity:7012718,
activity:7057956,
activity:7443911,
activity:7445456,
activity:7453147,
activity:7457299,
activity:7511616,
activity:7542158,
activity:7552568
|
