|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H10O4/c1-16-12(15)8-2-4-9-7(6-8)3-5-10(13)11(9)14/h2-6,13-14H,1H3
|
|
chemicalCompound:standardIn... |
OHWJXNLECYLABW-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1ccc2c(O)c(O)ccc2c1
|
|
chemicalCompound:molecularF... |
C12 H10 O4
|
|
chemicalCompound:moleculeId |
21302
|
|
chemicalCompound:mwFreebase |
218.205
|
|
chemicalCompound:alogp |
2.109
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
66.76
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.616
|
|
chemicalCompound:acdLogP |
1.976
|
|
chemicalCompound:acdLogD |
1.638
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
218.205
|
|
chemicalCompound:chemblId |
CHEMBL18276
|
|
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:141823,
activity:707586,
activity:707587,
activity:863258,
activity:8290516,
activity:8293488,
activity:8340384,
activity:8346787,
activity:8370310,
activity:8458522,
activity:8500558,
activity:8543148,
activity:8577124,
activity:8608182,
activity:8619716,
activity:8687117,
activity:8693541,
activity:8724536,
activity:8744724,
activity:8825976,
activity:8832765,
activity:8868474,
activity:8969626,
activity:9003168,
activity:9021872,
activity:9036660,
activity:9100099,
activity:9133345,
activity:9220786,
activity:9250856,
activity:9257845,
activity:9321963,
activity:9391367,
activity:9398134,
activity:9474887,
activity:9477321,
activity:9534933,
activity:9646321,
activity:9706543,
activity:9752560,
activity:9818302,
activity:9862118,
activity:9903476,
activity:9970541,
activity:9999200,
activity:10001470,
activity:10003238,
activity:10112135,
activity:10133457,
activity:10171047,
activity:10220031,
activity:10303429,
activity:10313970,
activity:10343256,
activity:10366823,
activity:10419980,
activity:10426535,
activity:10534422,
activity:10553762,
activity:10639863,
activity:10711842,
activity:10740724,
activity:10763665,
activity:10808928
|
