|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H25NO3.ClH/c1-2-3-12-21-16-6-4-15(5-7-16)17(19)8-9-18-10-13-20-14-11-18;/h4-7H,2-3,8-14H2,1H3;1H
|
|
chemicalCompound:standardIn... |
ZWYPQNUYAYJYRH-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cl.CCCCOc1ccc(cc1)C(=O)CCN2CCOCC2
|
|
chemicalCompound:molecularF... |
C17H26ClNO3
|
|
chemicalCompound:moleculeId |
792317
|
|
chemicalCompound:mwFreebase |
291.385
|
|
chemicalCompound:alogp |
2.824
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
38.77
|
|
chemicalCompound:rtb |
8
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.456
|
|
chemicalCompound:acdLogD |
2.408
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
327.846
|
|
chemicalCompound:acdMostBpk... |
6.467
|
|
chemicalCompound:chemblId |
CHEMBL1368433
|
|
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:3654739,
activity:3657102,
activity:3772626,
activity:3784853,
activity:3802741,
activity:4056407,
activity:4103002,
activity:4126454,
activity:4184676,
activity:4287714,
activity:4338951,
activity:4400240,
activity:4403750,
activity:4526124,
activity:4583482,
activity:4587382,
activity:4947695,
activity:5763588,
activity:5955185,
activity:6437931,
activity:6813761,
activity:6867287,
activity:7010675,
activity:7065594,
activity:7128465,
activity:7232475,
activity:7372951,
activity:7456693
|
