|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H22N2O4/c1-23-8-7-13-9-14(5-6-16(13)23)21-22-12-19(27-21)15-10-17(24-2)20(26-4)18(11-15)25-3/h5-11,19H,12H2,1-4H3/t19-/m1/s1
|
|
chemicalCompound:standardIn... |
VVXYHELHUZGLHK-LJQANCHMSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc(cc(OC)c1OC)[C@H]2CN=C(O2)c3ccc4c(ccn4C)c3
|
|
chemicalCompound:molecularF... |
C21 H22 N2 O4
|
|
chemicalCompound:moleculeId |
237120
|
|
chemicalCompound:mwFreebase |
366.41
|
|
chemicalCompound:alogp |
3.826
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
54.21
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.33
|
|
chemicalCompound:acdLogD |
2.33
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
366.41
|
|
chemicalCompound:acdMostBpk... |
4.302
|
|
chemicalCompound:chemblId |
CHEMBL143850
|
|
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:541199,
activity:541200,
activity:541201,
activity:541202,
activity:541203,
activity:541204,
activity:541205,
activity:541206,
activity:541207,
activity:541208,
activity:541209,
activity:541210,
activity:541211,
activity:541212,
activity:541213,
activity:541214,
activity:541215,
activity:541216,
activity:541217,
activity:541218,
activity:541219,
activity:541220,
activity:541221,
activity:541222,
activity:541223,
activity:541224
|
