|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H16O3S2/c1-20-12-6-9-15-14(10-12)16(18(19)21-2)17(23-15)11-4-7-13(22-3)8-5-11/h4-10H,1-3H3
|
|
chemicalCompound:standardIn... |
YMDDDGJIPJHXNM-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1c(sc2ccc(OC)cc12)c3ccc(SC)cc3
|
|
chemicalCompound:molecularF... |
C18H16O3S2
|
|
chemicalCompound:moleculeId |
742094
|
|
chemicalCompound:mwFreebase |
344.448
|
|
chemicalCompound:alogp |
4.882
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
89.07
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.801
|
|
chemicalCompound:acdLogD |
2.801
|
|
chemicalCompound:fullMwt |
344.448
|
|
chemicalCompound:chemblId |
CHEMBL1318210
|
|
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:4613792,
activity:5353451,
activity:5412894,
activity:5428576,
activity:5498179,
activity:5530462,
activity:5659250,
activity:5865105,
activity:5871591,
activity:6648540,
activity:6813123
|
