|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H9ClF3NO5/c19-11-6-5-8(7-10(11)18(20,21)22)23-16(26)15(25)13-14(24)9-3-1-2-4-12(9)28-17(13)27/h1-7,24H,(H,23,26)
|
|
chemicalCompound:standardIn... |
HRKSAUQKRCHYCA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
OC1=C(C(=O)C(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)C(=O)Oc3ccccc13
|
|
chemicalCompound:molecularF... |
C18H9ClF3NO5
|
|
chemicalCompound:moleculeId |
1309541
|
|
chemicalCompound:mwFreebase |
411.716
|
|
chemicalCompound:alogp |
3.589
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
92.7
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
4.5
|
|
chemicalCompound:acdLogP |
4.891
|
|
chemicalCompound:acdLogD |
2.078
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
411.716
|
|
chemicalCompound:chemblId |
CHEMBL1988250
|
|
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:8265759,
activity:8267577,
activity:8317276,
activity:8332486,
activity:8422252,
activity:8438108,
activity:8453434,
activity:8522403,
activity:8537915,
activity:8618720,
activity:8675056,
activity:8695269,
activity:8790282,
activity:8792919,
activity:8822990,
activity:8866119,
activity:8874782,
activity:8925657,
activity:8988974,
activity:9012118,
activity:9022228,
activity:9112647,
activity:9115009,
activity:9206377,
activity:9239193,
activity:9250030,
activity:9307776,
activity:9324438,
activity:9384300,
activity:9460904,
activity:9467872,
activity:9530188,
activity:9641167,
activity:9723255,
activity:9733902,
activity:9813080,
activity:9839265,
activity:9880707,
activity:9910805,
activity:9943383,
activity:9983258,
activity:10042042,
activity:10102391,
activity:10119495,
activity:10166131,
activity:10201599,
activity:10234861,
activity:10274307,
activity:10285473,
activity:10390233,
activity:10410903,
activity:10459685,
activity:10515823,
activity:10544302,
activity:10619998,
activity:10634851,
activity:10722188,
activity:10738048
|
