|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3
|
|
chemicalCompound:standardIn... |
RPFYDENHBPRCTN-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc6OCOc6cc5nc34)C2=O
|
|
chemicalCompound:molecularF... |
C21 H16 N2 O6
|
|
chemicalCompound:moleculeId |
76768
|
|
chemicalCompound:mwFreebase |
392.362
|
|
chemicalCompound:alogp |
1.514
|
|
chemicalCompound:hba |
7
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
98.19
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
11.176
|
|
chemicalCompound:acdLogP |
0.205
|
|
chemicalCompound:acdLogD |
0.203
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
392.362
|
|
chemicalCompound:acdMostBpk... |
5.109
|
|
chemicalCompound:chemblId |
CHEMBL52057
|
|
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:194324,
activity:194325,
activity:194326,
activity:194327,
activity:194328,
activity:194329,
activity:194330,
activity:194331,
activity:194332,
activity:194333,
activity:221280,
activity:221281,
activity:221282,
activity:221283,
activity:221284,
activity:221285,
activity:914228,
activity:914229,
activity:914230,
activity:914231,
activity:915466,
activity:920325,
activity:920326,
activity:920327,
activity:920328,
activity:920329,
activity:920330,
activity:920331,
activity:920332,
activity:920333,
activity:920334,
activity:939355,
activity:1299332,
activity:1299333,
activity:1299334,
activity:1299335,
activity:1299336,
activity:8263452,
activity:8283813,
activity:8313075,
activity:8328161,
activity:8418120,
activity:8429320,
activity:8444769,
activity:8451497,
activity:8529158,
activity:8531618,
activity:8609994,
activity:8670862,
activity:8682304,
activity:8781777,
activity:8788732,
activity:8818514,
activity:8839231,
activity:8870648,
activity:8921450,
activity:8984744,
activity:9013680,
activity:9057264,
activity:9069897,
activity:9095358,
activity:9110792,
activity:9199928,
activity:9202147,
activity:9235093,
activity:9241435
|
