|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H12O5/c1-2-15(17)20-11-5-6-12-13(9-11)21-14(16(12)18)8-10-4-3-7-19-10/h3-9H,2H2,1H3/b14-8-
|
|
chemicalCompound:standardIn... |
MKNWMFNXCVCFLZ-ZSOIEALJSA-N
|
|
chemicalCompound:canonicalS... |
CCC(=O)Oc1ccc2C(=O)\C(=C\c3occc3)\Oc2c1
|
|
chemicalCompound:molecularF... |
C16H12O5
|
|
chemicalCompound:moleculeId |
727976
|
|
chemicalCompound:mwFreebase |
284.263
|
|
chemicalCompound:alogp |
2.966
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
65.74
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.921
|
|
chemicalCompound:acdLogD |
2.921
|
|
chemicalCompound:fullMwt |
284.263
|
|
chemicalCompound:chemblId |
CHEMBL1304092
|
|
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:3606452,
activity:3618974,
activity:3726644,
activity:3789260,
activity:3813714,
activity:4319806,
activity:4354530,
activity:4424717,
activity:4478794,
activity:4852181,
activity:4919049,
activity:5038937,
activity:5505055,
activity:5567688,
activity:5731011,
activity:5809616,
activity:5901191,
activity:6687029,
activity:6733002,
activity:6787213,
activity:6791710,
activity:6914258,
activity:6966977,
activity:7029102,
activity:7059638,
activity:7126970,
activity:7238127,
activity:7387103,
activity:7442982,
activity:10642500
|
