|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H16O6S2/c1-7(23-9(3)19)12-6-25-18-14(12)16(22)17-11(15(18)21)5-13(26-17)8(2)24-10(4)20/h5-8H,1-4H3
|
|
chemicalCompound:standardIn... |
YTSZWYKKYYULHX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(OC(=O)C)c1cc2C(=O)c3scc(C(C)OC(=O)C)c3C(=O)c2s1
|
|
chemicalCompound:molecularF... |
C18 H16 O6 S2
|
|
chemicalCompound:moleculeId |
236562
|
|
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 |
1.493
|
|
chemicalCompound:acdLogD |
1.493
|
|
chemicalCompound:fullMwt |
392.446
|
|
chemicalCompound:chemblId |
CHEMBL139881
|
|
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:106139,
activity:106140,
activity:106141,
activity:106142,
activity:106143,
activity:106144,
activity:106145,
activity:106146,
activity:106147,
activity:106148,
activity:106149,
activity:106150,
activity:106151,
activity:106152,
activity:106153,
activity:106154,
activity:106155,
activity:8255820,
activity:8292802,
activity:8306910,
activity:8377069,
activity:8410509,
activity:8443689,
activity:8481268,
activity:8555075,
activity:8566370,
activity:8640327,
activity:8642882,
activity:8663411,
activity:8700938,
activity:8756323,
activity:8853501,
activity:8860528,
activity:8904950,
activity:8933961,
activity:8968349,
activity:9010024,
activity:9105146,
activity:9142826,
activity:9164956,
activity:9185643,
activity:9227613,
activity:9357688,
activity:9425373,
activity:9427215,
activity:9501777,
activity:9506347,
activity:9570505,
activity:9672322,
activity:9722331,
activity:9776478,
activity:9807395,
activity:9864630,
activity:9936121,
activity:9972994,
activity:9984439,
activity:10034962,
activity:10108291,
activity:10140881,
activity:10143388,
activity:10231462,
activity:10255967,
activity:10286451,
activity:10341273,
activity:10383224,
activity:10463035,
activity:10500108,
activity:10522716,
activity:10588462
|
