|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H14ClFO2/c1-22-16-11-7-14(8-12-16)18(21)4-2-3-17(19)13-5-9-15(20)10-6-13/h2-12H,1H3/b4-2+,17-3-
|
|
chemicalCompound:standardIn... |
UTGHAWLTOVIAAI-AJZXEFJDSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1)C(=O)\C=C\C=C(/Cl)\c2ccc(F)cc2
|
|
chemicalCompound:molecularF... |
C18H14ClFO2
|
|
chemicalCompound:moleculeId |
604154
|
|
chemicalCompound:mwFreebase |
316.754
|
|
chemicalCompound:alogp |
4.727
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
26.3
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
5.021
|
|
chemicalCompound:acdLogD |
5.021
|
|
chemicalCompound:fullMwt |
316.754
|
|
chemicalCompound:chemblId |
CHEMBL597170
|
|
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:3114970,
activity:3114982,
activity:3114994,
activity:3115006,
activity:3115018,
activity:3115030,
activity:3115042,
activity:3115054,
activity:3115066,
activity:3115078,
activity:3115090,
activity:3115809,
activity:3115821,
activity:3115833,
activity:3115845,
activity:3115857,
activity:3115869,
activity:3115881,
activity:3115893,
activity:3115905,
activity:3115917,
activity:3115929,
activity:3115941,
activity:3115953,
activity:3115969,
activity:3115981,
activity:3115993,
activity:3116005
|
