|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H23N3/c20-13-18(14-21)16-6-5-15-7-8-19(12-17(15)11-16)22-9-3-1-2-4-10-22/h11-12,15H,1-10H2
|
|
chemicalCompound:standardIn... |
BGGDEFKPEMIBMY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
N#CC(=C1CCC2CCC(=CC2=C1)N3CCCCCC3)C#N
|
|
chemicalCompound:molecularF... |
C19H23N3
|
|
chemicalCompound:moleculeId |
942770
|
|
chemicalCompound:mwFreebase |
293.406
|
|
chemicalCompound:alogp |
3.786
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
50.82
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.502
|
|
chemicalCompound:acdLogD |
2.545
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
293.406
|
|
chemicalCompound:acdMostBpk... |
8.348
|
|
chemicalCompound:chemblId |
CHEMBL1518886
|
|
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:3606622,
activity:3619116,
activity:3649426,
activity:3672962,
activity:3736013,
activity:3755944,
activity:3792046,
activity:3796822,
activity:3865237,
activity:4022602,
activity:4144387,
activity:4225918,
activity:4331514,
activity:4435839,
activity:4563581,
activity:4596942,
activity:4640416,
activity:4721592,
activity:4733292,
activity:4745475,
activity:4798394,
activity:4835944,
activity:4921890,
activity:4946465,
activity:5396342,
activity:5426648,
activity:5501021,
activity:5578245,
activity:5656738,
activity:5792505,
activity:5869584,
activity:6454265,
activity:6459108,
activity:6531291,
activity:6728909,
activity:6875950,
activity:6931848,
activity:6966909,
activity:6997438,
activity:7036963,
activity:7067290,
activity:7458234,
activity:7551056,
activity:10539075
|
