|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C23H19F3N2O5S/c1-30-17-8-15-16(9-18(17)31-2)28(12-27-15)20-10-19(21(34-20)22(29)32-3)33-11-13-6-4-5-7-14(13)23(24,25)26/h4-10,12H,11H2,1-3H3
|
|
chemicalCompound:standardIn... |
QRODFHXJGMZHTM-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1sc(cc1OCc2ccccc2C(F)(F)F)n3cnc4cc(OC)c(OC)cc34
|
|
chemicalCompound:molecularF... |
C23H19F3N2O5S
|
|
chemicalCompound:moleculeId |
475096
|
|
chemicalCompound:mwFreebase |
492.468
|
|
chemicalCompound:alogp |
5.537
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
100.05
|
|
chemicalCompound:rtb |
9
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.076
|
|
chemicalCompound:acdLogD |
2.076
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
492.468
|
|
chemicalCompound:acdMostBpk... |
3.287
|
|
chemicalCompound:chemblId |
CHEMBL473420
|
|
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:2505554,
activity:7324909,
activity:8210982,
activity:8210983,
activity:8210984,
activity:8210985,
activity:8210986,
activity:8210987,
activity:8210988,
activity:8210989,
activity:8210990,
activity:8210991,
activity:8210992,
activity:8210993,
activity:8210994,
activity:8210995,
activity:8210996,
activity:8210997,
activity:8210998,
activity:8210999,
activity:8211000,
activity:8211001,
activity:8211002,
activity:8211003,
activity:8211004,
activity:8211005,
activity:8211006,
activity:8211007,
activity:8211008,
activity:8211009,
activity:8211010,
activity:8211011,
activity:8211012,
activity:8211013,
activity:8211014,
activity:8211015,
activity:8211016,
activity:8211017,
activity:8211018,
activity:8211019,
activity:8211020,
activity:8211021,
activity:8211022,
activity:8211023,
activity:8211024,
activity:8211025,
activity:8211026,
activity:8211027,
activity:8211028,
activity:8211029,
activity:8211030,
activity:8211031,
activity:8211032,
activity:8211033,
activity:8211034,
activity:8211035,
activity:8211036,
activity:8211037,
activity:8211038,
activity:8211039,
activity:8211040,
activity:8211041,
activity:8211042,
activity:8211043,
activity:8211044,
activity:8211045,
activity:8211046
|
