|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
|
|
chemicalCompound:standardIn... |
RYYVLZVUVIJVGH-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1C(=O)N(C)c2ncn(C)c2C1=O
|
|
chemicalCompound:molecularF... |
C8H10N4O2
|
|
chemicalCompound:moleculeId |
16485
|
|
chemicalCompound:mwFreebase |
194.191
|
|
chemicalCompound:alogp |
-0.1
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
58.44
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-0.628
|
|
chemicalCompound:acdLogD |
-0.628
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
194.191
|
|
chemicalCompound:acdMostBpk... |
0.523
|
|
chemicalCompound:chemblId |
CHEMBL113
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
1
|
|
chemicalCompound:dosedIngre... |
Yes
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
Yes
|
|
chemicalCompound:parenteral |
Yes
|
|
chemicalCompound:topical |
Yes
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
Yes
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:prefName |
CAFFEINE
|
|
chemicalCompound:chebiParen... |
|
|
chemicalCompound:firstAppro... |
1999
|
|
chemicalCompound:activity |
activity:49891,
activity:49892,
activity:49893,
activity:71365,
activity:119700,
activity:119701,
activity:119702,
activity:119703,
activity:119704,
activity:144348,
activity:177278,
activity:177279,
activity:177280,
activity:177281,
activity:177282,
activity:177283,
activity:177284,
activity:177285,
activity:177286,
activity:177287,
activity:177288,
activity:177289,
activity:177290,
activity:177291,
activity:177292,
activity:177293,
activity:177294,
activity:177295,
activity:177296,
activity:177297,
activity:177298,
activity:189031,
activity:189032,
activity:189033,
activity:189034,
activity:189035,
activity:231261,
activity:231262,
activity:231263,
activity:267787,
activity:328436,
activity:328437,
activity:328438,
activity:328439,
activity:328440,
activity:328441,
activity:331343,
activity:331344,
activity:331345,
activity:331346,
activity:331347,
activity:331348,
activity:331349,
activity:331350,
activity:331351
|
