|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
|
|
chemicalCompound:standardIn... |
ZFLWDHHVRRZMEI-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)C1=C(C)NC(=C(C1c2ccccc2C(F)(F)F)[N+](=O)[O-])C
|
|
chemicalCompound:molecularF... |
C16H15F3N2O4
|
|
chemicalCompound:moleculeId |
631397
|
|
chemicalCompound:mwFreebase |
356.297
|
|
chemicalCompound:alogp |
2.673
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
84.15
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
1.616
|
|
chemicalCompound:acdLogD |
1.616
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
356.297
|
|
chemicalCompound:chemblId |
CHEMBL1082832
|
|
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:110452,
activity:110453,
activity:187512,
activity:519552,
activity:519553,
activity:519554,
activity:519555,
activity:519556,
activity:519557,
activity:519558,
activity:519559,
activity:519560,
activity:553952,
activity:553953,
activity:553954,
activity:553955,
activity:574451,
activity:574452,
activity:574453,
activity:574454,
activity:689052,
activity:770404,
activity:770405,
activity:770406,
activity:770407,
activity:932254,
activity:932255,
activity:932256,
activity:932257,
activity:1121893,
activity:1121894,
activity:1121895,
activity:1121896,
activity:1121897,
activity:1121898,
activity:1121899,
activity:1121900,
activity:1121901,
activity:1121902,
activity:1121903,
activity:1121904,
activity:1218820,
activity:2133820,
activity:2133840,
activity:2133860,
activity:2133912,
activity:2133913,
activity:2133914,
activity:2133915,
activity:2134246,
activity:2134253,
activity:2134260,
activity:2134273,
activity:3301115,
activity:3462540,
activity:3462544,
activity:3462548,
activity:3462557,
activity:3462566,
activity:3462575,
activity:3462602,
activity:3462606,
activity:3462641,
activity:3462652,
activity:3472780
|
