|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H14O6/c1-4-10-5-14(18)21-13-7-11(19-8(2)16)6-12(15(10)13)20-9(3)17/h5-7H,4H2,1-3H3
|
|
chemicalCompound:standardIn... |
SSKFYSGEJVBKDJ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCC1=CC(=O)Oc2cc(OC(=O)C)cc(OC(=O)C)c12
|
|
chemicalCompound:molecularF... |
C15H14O6
|
|
chemicalCompound:moleculeId |
755741
|
|
chemicalCompound:mwFreebase |
290.268
|
|
chemicalCompound:alogp |
2.337
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
78.9
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.452
|
|
chemicalCompound:acdLogD |
2.452
|
|
chemicalCompound:fullMwt |
290.268
|
|
chemicalCompound:chemblId |
CHEMBL1331857
|
|
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:3627444,
activity:3686694,
activity:3704440,
activity:3758649,
activity:3775390,
activity:3800339,
activity:4018511,
activity:4031031,
activity:4146451,
activity:4222403,
activity:4327485,
activity:4401673,
activity:4405313,
activity:4434547,
activity:4458407,
activity:4523945,
activity:4820898,
activity:4829950,
activity:4849356,
activity:4864660,
activity:4866506,
activity:4867450,
activity:4980788,
activity:5029658,
activity:5344049,
activity:5623907,
activity:5748096,
activity:5939187,
activity:6451550,
activity:6496107,
activity:6728830,
activity:6790247,
activity:7003586,
activity:7072489,
activity:7157307,
activity:7562182
|
