|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
|
|
chemicalCompound:standardIn... |
RZJQGNCSTQAWON-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
|
|
chemicalCompound:molecularF... |
C17H14O4S
|
|
chemicalCompound:moleculeId |
21697
|
|
chemicalCompound:mwFreebase |
314.356
|
|
chemicalCompound:alogp |
2.871
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
68.81
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-0.339
|
|
chemicalCompound:acdLogD |
-0.339
|
|
chemicalCompound:fullMwt |
314.356
|
|
chemicalCompound:chemblId |
CHEMBL122
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
1
|
|
chemicalCompound:dosedIngre... |
Yes
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
Yes
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:prefName |
ROFECOXIB
|
|
chemicalCompound:chebiParen... |
|
|
chemicalCompound:firstAppro... |
1999
|
|
chemicalCompound:activity |
activity:83016,
activity:83017,
activity:94670,
activity:94671,
activity:94672,
activity:94673,
activity:94674,
activity:120987,
activity:120988,
activity:120989,
activity:120990,
activity:120991,
activity:120992,
activity:120993,
activity:120994,
activity:120995,
activity:120996,
activity:120997,
activity:218409,
activity:218410,
activity:218411,
activity:218412,
activity:245190,
activity:245191,
activity:245192,
activity:274503,
activity:274504,
activity:274505,
activity:274506,
activity:274507,
activity:274508,
activity:274509,
activity:274510,
activity:274511,
activity:274512,
activity:274513,
activity:274514,
activity:305275,
activity:305276,
activity:305277,
activity:439649,
activity:439650,
activity:466373,
activity:466374,
activity:466375,
activity:466376,
activity:466377,
activity:466378,
activity:553675,
activity:553676,
activity:553677,
activity:553678,
activity:569997,
activity:569998,
activity:569999,
activity:609079,
activity:609080,
activity:609081,
activity:609082,
activity:652257
|
