|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C11H14N2O3/c1-6-7(2)13(5-15-4)10-9(6)11(14)16-8(3)12-10/h5H2,1-4H3
|
|
chemicalCompound:standardIn... |
QXXBQFYNTVIFBT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COCn1c(C)c(C)c2C(=O)OC(=Nc12)C
|
|
chemicalCompound:molecularF... |
C11H14N2O3
|
|
chemicalCompound:moleculeId |
1287775
|
|
chemicalCompound:mwFreebase |
222.24
|
|
chemicalCompound:alogp |
1.383
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
52.82
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
0.434
|
|
chemicalCompound:acdLogD |
0.434
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
222.24
|
|
chemicalCompound:acdMostBpk... |
2.791
|
|
chemicalCompound:chemblId |
CHEMBL1966484
|
|
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:8243721,
activity:8254088,
activity:8303671,
activity:8318826,
activity:8408866,
activity:8424849,
activity:8440046,
activity:8482250,
activity:8524320,
activity:8580687,
activity:8601004,
activity:8661697,
activity:8682016,
activity:8779423,
activity:8809302,
activity:8856975,
activity:8907895,
activity:8932693,
activity:8975548,
activity:9070754,
activity:9076326,
activity:9099385,
activity:9101630,
activity:9192758,
activity:9236757,
activity:9292076,
activity:9297709,
activity:9364710,
activity:9370973,
activity:9443618,
activity:9454690,
activity:9521883,
activity:9695612,
activity:9710033,
activity:9716345,
activity:9796152,
activity:9867337,
activity:9896311,
activity:9930004,
activity:9967865,
activity:10029088,
activity:10044484,
activity:10085105,
activity:10153078,
activity:10176674,
activity:10221518,
activity:10254262,
activity:10261132,
activity:10276649,
activity:10372869,
activity:10402210,
activity:10446601,
activity:10498387,
activity:10599481,
activity:10606875,
activity:10621764,
activity:10704626,
activity:10724749,
activity:10797521
|
