|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2
|
|
chemicalCompound:standardIn... |
XFUOBHWPTSIEOV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C(OCC1CO1)C2CCCCC2C(=O)OCC3CO3
|
|
chemicalCompound:molecularF... |
C14H20O6
|
|
chemicalCompound:moleculeId |
728865
|
|
chemicalCompound:mwFreebase |
284.305
|
|
chemicalCompound:alogp |
0.99
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
77.66
|
|
chemicalCompound:rtb |
8
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
0.691
|
|
chemicalCompound:acdLogD |
0.691
|
|
chemicalCompound:fullMwt |
284.305
|
|
chemicalCompound:chemblId |
CHEMBL1304981
|
|
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:3607819,
activity:3657999,
activity:3698415,
activity:3773532,
activity:3774765,
activity:3778875,
activity:3894569,
activity:3902809,
activity:3903977,
activity:3919680,
activity:3942319,
activity:3951315,
activity:3978130,
activity:4106355,
activity:4291432,
activity:4586711,
activity:4659719,
activity:4670756,
activity:4714057,
activity:4723461,
activity:4783635,
activity:4865064,
activity:4868876,
activity:4870099,
activity:4872842,
activity:4896387,
activity:4901576,
activity:4902053,
activity:4957302,
activity:4976468,
activity:4980622,
activity:5019573,
activity:5026659,
activity:5068978,
activity:6448789,
activity:6471577,
activity:6562498,
activity:6742942,
activity:6958462,
activity:6962319,
activity:7026231,
activity:7050839,
activity:7062979,
activity:7446306,
activity:7475626,
activity:7551399
|
