|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H20ClN3O2/c1-11-4-5-13(12(2)10-11)21-16(22)14(18)15(17(21)23)20-8-6-19(3)7-9-20/h4-5,10H,6-9H2,1-3H3
|
|
chemicalCompound:standardIn... |
OLABSXVTNYVZCJ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1CCN(CC1)C2=C(Cl)C(=O)N(C2=O)c3ccc(C)cc3C
|
|
chemicalCompound:molecularF... |
C17H20ClN3O2
|
|
chemicalCompound:moleculeId |
769692
|
|
chemicalCompound:mwFreebase |
333.813
|
|
chemicalCompound:alogp |
2.457
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
43.86
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.938
|
|
chemicalCompound:acdLogD |
2.661
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
333.813
|
|
chemicalCompound:acdMostBpk... |
7.35
|
|
chemicalCompound:chemblId |
CHEMBL1345808
|
|
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:3971430,
activity:3997904,
activity:4051555,
activity:4316299,
activity:4504318,
activity:5774255,
activity:6438742,
activity:6547750,
activity:6708456,
activity:6720533,
activity:6793039,
activity:6986067,
activity:7022313,
activity:7024299,
activity:7290242,
activity:7399321
|
