|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H18O8/c1-23-5-7-3-9(17)13(19)15(21)11(7)12-8(6-24-2)4-10(18)14(20)16(12)22/h3-4,17-22H,5-6H2,1-2H3
|
|
chemicalCompound:standardIn... |
NEBCAMAQXZIVRE-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COCc1cc(O)c(O)c(O)c1c2c(O)c(O)c(O)cc2COC
|
|
chemicalCompound:molecularF... |
C16 H18 O8
|
|
chemicalCompound:moleculeId |
94605
|
|
chemicalCompound:mwFreebase |
338.309
|
|
chemicalCompound:alogp |
1.504
|
|
chemicalCompound:hba |
8
|
|
chemicalCompound:hbd |
6
|
|
chemicalCompound:psa |
139.84
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.182
|
|
chemicalCompound:acdLogP |
-0.662
|
|
chemicalCompound:acdLogD |
-0.77
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
338.309
|
|
chemicalCompound:chemblId |
CHEMBL59451
|
|
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:976381,
activity:976382,
activity:976383,
activity:976384,
activity:3615811,
activity:3675859,
activity:3692187,
activity:3798942,
activity:3928713,
activity:3940668,
activity:3945432,
activity:4032834,
activity:4125305,
activity:4360528,
activity:4381561,
activity:4515469,
activity:4578326,
activity:4607609,
activity:4871907,
activity:4879977,
activity:5569304,
activity:5640108,
activity:5744377,
activity:6427669,
activity:6449138,
activity:6739119,
activity:6839031,
activity:6867973,
activity:6870244,
activity:7029279,
activity:7029713,
activity:7066977
|
