|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H16N2O/c1-9(2)11-4-5-12-13(8-11)18-16-14(15(12)19)10(3)6-7-17-16/h4-9H,1-3H3,(H,17,18,19)
|
|
chemicalCompound:standardIn... |
NMHMCXTYPRADBA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(C)c1ccc2C(=O)c3c(C)ccnc3Nc2c1
|
|
chemicalCompound:molecularF... |
C16H16N2O
|
|
chemicalCompound:moleculeId |
1310762
|
|
chemicalCompound:mwFreebase |
252.311
|
|
chemicalCompound:alogp |
4.023
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
41.99
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.381
|
|
chemicalCompound:acdLogD |
3.381
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
252.311
|
|
chemicalCompound:acdMostBpk... |
4.042
|
|
chemicalCompound:chemblId |
CHEMBL1989471
|
|
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:9507004,
activity:9507980,
activity:9511335,
activity:9511843,
activity:9512075,
activity:9515165,
activity:9519405,
activity:9519821,
activity:9520001,
activity:9520705,
activity:9524067,
activity:9531996,
activity:9532815,
activity:9532918,
activity:9544802,
activity:9548314,
activity:9548490,
activity:9552160,
activity:9552507,
activity:9565315,
activity:9573689,
activity:9573899,
activity:9574795,
activity:9577631,
activity:9579609,
activity:9581760,
activity:9583662,
activity:9584231,
activity:9584821,
activity:9586659,
activity:9587719,
activity:9588125,
activity:9589103,
activity:9589251,
activity:9592289,
activity:9594443,
activity:9595570,
activity:9596017,
activity:9596975,
activity:9597740,
activity:9601908,
activity:9602931,
activity:9604820,
activity:9608257,
activity:9616421,
activity:9617095,
activity:9619005,
activity:9619943,
activity:9624042,
activity:9625759,
activity:9627028,
activity:9628711,
activity:9629884,
activity:9630056,
activity:9640525,
activity:9644474,
activity:9644957,
activity:9648169,
activity:9652378,
activity:9652920,
activity:9661337,
activity:9661675,
activity:9669997,
activity:9678696,
activity:9690271,
activity:9694342,
activity:9694828
|
