|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H19ClN4O3/c1-26-18-5-3-2-4-16(18)21-8-10-22(11-9-21)20-13-14-6-7-15(19)17(12-14)23(24)25/h2-7,12-13H,8-11H2,1H3/b20-13+
|
|
chemicalCompound:standardIn... |
PDICYFOXVGFINZ-DEDYPNTBSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccccc1N2CCN(CC2)\N=C\c3ccc(Cl)c(c3)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C18H19ClN4O3
|
|
chemicalCompound:moleculeId |
1297940
|
|
chemicalCompound:mwFreebase |
374.821
|
|
chemicalCompound:alogp |
3.735
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
73.89
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.251
|
|
chemicalCompound:acdLogD |
4.097
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
374.821
|
|
chemicalCompound:acdMostBpk... |
7.088
|
|
chemicalCompound:chemblId |
CHEMBL1976649
|
|
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:3841881,
activity:4261910,
activity:4923993,
activity:5363290,
activity:5666476,
activity:5812987,
activity:5905836,
activity:6488012,
activity:6626335,
activity:6838744,
activity:7089357,
activity:7271197,
activity:7375815,
activity:8609572,
activity:10225686
|
