|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H16O6S2/c1-7(23-9(3)19)12-6-25-18-14(12)15(21)11-5-13(8(2)24-10(4)20)26-17(11)16(18)22/h5-8H,1-4H3
|
|
chemicalCompound:standardIn... |
JFEMGTTXNHRUOR-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(OC(=O)C)c1cc2C(=O)c3c(csc3C(=O)c2s1)C(C)OC(=O)C
|
|
chemicalCompound:molecularF... |
C18 H16 O6 S2
|
|
chemicalCompound:moleculeId |
237088
|
|
chemicalCompound:mwFreebase |
392.446
|
|
chemicalCompound:alogp |
3.204
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
143.21
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
1.264
|
|
chemicalCompound:acdLogD |
1.264
|
|
chemicalCompound:fullMwt |
392.446
|
|
chemicalCompound:chemblId |
CHEMBL347969
|
|
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:111025,
activity:111026,
activity:111027,
activity:111028,
activity:111029,
activity:111030,
activity:111031,
activity:111032,
activity:111033,
activity:111034,
activity:111035,
activity:111036,
activity:111037,
activity:111038,
activity:111039,
activity:111040,
activity:111041,
activity:8256781,
activity:8262914,
activity:8312586,
activity:8327760,
activity:8413467,
activity:8433536,
activity:8448820,
activity:8486708,
activity:8517687,
activity:8533219,
activity:8609821,
activity:8666285,
activity:8690706,
activity:8781434,
activity:8784056,
activity:8818253,
activity:8861521,
activity:8916751,
activity:8937368,
activity:8980156,
activity:9013279,
activity:9075277,
activity:9103934,
activity:9110384,
activity:9197432,
activity:9230419,
activity:9241307,
activity:9298970,
activity:9315636,
activity:9379708,
activity:9452240,
activity:9459214,
activity:9526015,
activity:9632782,
activity:9714579,
activity:9725092,
activity:9804568,
activity:9876081,
activity:9905053,
activity:9934604,
activity:9976592,
activity:9978809,
activity:10033498,
activity:10093756,
activity:10161660,
activity:10185379,
activity:10196966,
activity:10226094,
activity:10269738,
activity:10281029,
activity:10381527,
activity:10406530
|
