|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H15F3N4O4S/c19-18(20,21)29-15-7-3-13(4-8-15)22-17-24(9-10-26)23-16(11-30-17)12-1-5-14(6-2-12)25(27)28/h1-8,26H,9-11H2
|
|
chemicalCompound:standardIn... |
FMONCIPFYLGQLL-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
OCCN1N=C(CSC1=Nc2ccc(OC(F)(F)F)cc2)c3ccc(cc3)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C18H15F3N4O4S
|
|
chemicalCompound:moleculeId |
788897
|
|
chemicalCompound:mwFreebase |
440.396
|
|
chemicalCompound:alogp |
5.404
|
|
chemicalCompound:hba |
8
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
128.54
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.377
|
|
chemicalCompound:acdLogD |
4.377
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
440.396
|
|
chemicalCompound:acdMostBpk... |
1.475
|
|
chemicalCompound:chemblId |
CHEMBL1365013
|
|
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:3959083,
activity:4039715,
activity:4180282,
activity:4342257,
activity:4448836,
activity:4477340,
activity:4975047,
activity:5005540,
activity:5054161,
activity:5391907,
activity:5453534,
activity:5729988,
activity:5808698,
activity:6604920,
activity:6772427,
activity:6839270,
activity:7049658,
activity:7240572,
activity:7295058,
activity:7345544,
activity:7527454
|
