|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
|
|
chemicalCompound:standardIn... |
HQGWKNGAKBPTBX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC1(COc2ccccc2O1)C3=NCCN3
|
|
chemicalCompound:molecularF... |
C12H14N2O3
|
|
chemicalCompound:moleculeId |
6680
|
|
chemicalCompound:mwFreebase |
234.251
|
|
chemicalCompound:alogp |
1.015
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
52.08
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.981
|
|
chemicalCompound:acdLogD |
1.225
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
234.251
|
|
chemicalCompound:acdMostBpk... |
9.515
|
|
chemicalCompound:chemblId |
CHEMBL10332
|
|
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:479650,
activity:479651,
activity:479652,
activity:479653,
activity:479654,
activity:479655,
activity:479656,
activity:627583,
activity:627584,
activity:627585,
activity:627586,
activity:627587,
activity:627588,
activity:885221,
activity:885222,
activity:885223,
activity:885224,
activity:885225,
activity:885226,
activity:885227,
activity:885228,
activity:885229,
activity:885230,
activity:887707,
activity:887708,
activity:887709,
activity:887710,
activity:887711,
activity:887712,
activity:887713,
activity:887714,
activity:887715,
activity:887716,
activity:890203,
activity:890204,
activity:890205,
activity:890206,
activity:890207,
activity:890208,
activity:890209,
activity:890210,
activity:890211,
activity:890212,
activity:1923960,
activity:1936705,
activity:2230238,
activity:2358661,
activity:2358715,
activity:2459903,
activity:2459907,
activity:2459924,
activity:2459927,
activity:2459944,
activity:2459947,
activity:2500578,
activity:2500586,
activity:2500587,
activity:3418120,
activity:3418131,
activity:5733463,
activity:5776034,
activity:5779158
|
