|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H17NO2.ClH.H2O/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;1H;1H2/t13-;;/m1../s1
|
|
chemicalCompound:standardIn... |
DQQCJDBYNZMPOA-FFXKMJQXSA-N
|
|
chemicalCompound:canonicalS... |
O.Cl.CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34
|
|
chemicalCompound:molecularF... |
C17H20ClNO3
|
|
chemicalCompound:moleculeId |
705699
|
|
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 |
321.799
|
|
chemicalCompound:acdMostBpk... |
7.881
|
|
chemicalCompound:chemblId |
CHEMBL1256708
|
|
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:3473298,
activity:3482665,
activity:3483449,
activity:3483530,
activity:3483611,
activity:3483691,
activity:3483772,
activity:3484555,
activity:3659740,
activity:3664153,
activity:3696384,
activity:3741031,
activity:3750150,
activity:3842443,
activity:3879409,
activity:3973816,
activity:4044263,
activity:4080361,
activity:4177834,
activity:4299296,
activity:4310293,
activity:4323947,
activity:4357082,
activity:4375176,
activity:4507091,
activity:4609848,
activity:4616360,
activity:4649967,
activity:4682062,
activity:4709586,
activity:4730066,
activity:4767275,
activity:4768735,
activity:4887198,
activity:4911791,
activity:4975279,
activity:5022128,
activity:5362988,
activity:5376768,
activity:5384434,
activity:5413780,
activity:5416795,
activity:5416889,
activity:5504542,
activity:5505532,
activity:5531103,
activity:5533018,
activity:5538185,
activity:5559866,
activity:5560615,
activity:5572256,
activity:5624429,
activity:5624988,
activity:5681849,
activity:5681912,
activity:5758109,
activity:5765428,
activity:5846264,
activity:5847050,
activity:5857630,
activity:5860066,
activity:5904833,
activity:5941821,
activity:5957578,
activity:5972046
|
