|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H17NO3/c19-17-11-4-1-3-10(11)13-9-14-15-12(16(13)21-17)5-2-6-18(15)7-8-20-14/h9H,1-8H2
|
|
chemicalCompound:standardIn... |
FTNOBBFHMFNBPH-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C1Oc2c3CCCN4CCOc(cc2C5=C1CCC5)c34
|
|
chemicalCompound:molecularF... |
C17H17NO3
|
|
chemicalCompound:moleculeId |
913642
|
|
chemicalCompound:mwFreebase |
283.322
|
|
chemicalCompound:alogp |
3.372
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
38.77
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
0.992
|
|
chemicalCompound:acdLogD |
0.916
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
283.322
|
|
chemicalCompound:acdMostBpk... |
6.689
|
|
chemicalCompound:chemblId |
CHEMBL1489758
|
|
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:3624582,
activity:3686415,
activity:3703516,
activity:3774548,
activity:3800286,
activity:4017700,
activity:4034834,
activity:4123860,
activity:4204396,
activity:4326660,
activity:4431404,
activity:4459099,
activity:4462451,
activity:4633362,
activity:4803871,
activity:4820837,
activity:4845323,
activity:4863653,
activity:4864536,
activity:5338696,
activity:5400481,
activity:5507031,
activity:5526446,
activity:5632961,
activity:6635861,
activity:6770028,
activity:6827676,
activity:6962751,
activity:7244479,
activity:7559653,
activity:10651535
|
