|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H21N/c1-2-13(14-3-1)11-5-9-4-10(7-11)8-12(13)6-9/h9-12,14H,1-8H2
|
|
chemicalCompound:standardIn... |
BCUHESAGKKNPKY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
C1CNC2(C1)C3CC4CC(CC2C4)C3
|
|
chemicalCompound:molecularF... |
C13 H21 N
|
|
chemicalCompound:moleculeId |
70097
|
|
chemicalCompound:mwFreebase |
191.313
|
|
chemicalCompound:alogp |
2.358
|
|
chemicalCompound:hba |
1
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
12.03
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.26
|
|
chemicalCompound:acdLogD |
0.297
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
191.313
|
|
chemicalCompound:acdMostBpk... |
10.929
|
|
chemicalCompound:chemblId |
CHEMBL295380
|
|
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:692144,
activity:692145,
activity:692146,
activity:692147,
activity:912756,
activity:912757,
activity:912758,
activity:912759,
activity:912760,
activity:912761,
activity:912762,
activity:912763,
activity:912764,
activity:912765,
activity:912766,
activity:912767,
activity:912768,
activity:912769,
activity:912770,
activity:912771,
activity:912772,
activity:912773,
activity:912774,
activity:912775,
activity:912776,
activity:912777,
activity:3351905
|
