|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3
|
|
chemicalCompound:standardIn... |
VMWNQDUVQKEIOC-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1CCc2cccc3c2C1Cc4ccc(O)c(O)c34
|
|
chemicalCompound:molecularF... |
C17 H17 N O2
|
|
chemicalCompound:moleculeId |
111111
|
|
chemicalCompound:mwFreebase |
267.322
|
|
chemicalCompound:alogp |
3.116
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
43.7
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
9.431
|
|
chemicalCompound:acdLogP |
1.703
|
|
chemicalCompound:acdLogD |
1.161
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
267.322
|
|
chemicalCompound:acdMostBpk... |
7.881
|
|
chemicalCompound:chemblId |
CHEMBL70099
|
|
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:3822703,
activity:3905995,
activity:4058851,
activity:4207451,
activity:4281745,
activity:4292187,
activity:4304762,
activity:4359648,
activity:4371493,
activity:4585554,
activity:4588052,
activity:4589927,
activity:4694497,
activity:4757693,
activity:4779530,
activity:4824026,
activity:4918214,
activity:4958378,
activity:4996616,
activity:5021113,
activity:5219000,
activity:5378955,
activity:5417658,
activity:5508760,
activity:5539187,
activity:5571137,
activity:5572033,
activity:5573117,
activity:5695886,
activity:5712974,
activity:5763345,
activity:5777099,
activity:5796031,
activity:5806221,
activity:5851605,
activity:5972088,
activity:5976281,
activity:5983808,
activity:6448099,
activity:6455450,
activity:6594190,
activity:6650138,
activity:6734523,
activity:6783878,
activity:6805995,
activity:6808625,
activity:6857561,
activity:6891106,
activity:6918346,
activity:7020540,
activity:7148165,
activity:7210155,
activity:7431734,
activity:7437621,
activity:7457342,
activity:7527435,
activity:7547212
|
