|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
|
|
chemicalCompound:standardIn... |
BATOPAZDIZEVQF-MQQKCMAXSA-N
|
|
chemicalCompound:canonicalS... |
C\C=C\C=C\C=O
|
|
chemicalCompound:molecularF... |
C6H8O
|
|
chemicalCompound:moleculeId |
999970
|
|
chemicalCompound:mwFreebase |
96.1271
|
|
chemicalCompound:alogp |
1.385
|
|
chemicalCompound:hba |
1
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
17.07
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
1.381
|
|
chemicalCompound:acdLogD |
1.381
|
|
chemicalCompound:fullMwt |
96.1271
|
|
chemicalCompound:chemblId |
CHEMBL1576086
|
|
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:3607437,
activity:3657918,
activity:3698357,
activity:3772638,
activity:3774697,
activity:3778024,
activity:3894513,
activity:3894740,
activity:3903925,
activity:3919607,
activity:3942267,
activity:3951249,
activity:4106282,
activity:4118657,
activity:4291361,
activity:4586673,
activity:4670662,
activity:4713989,
activity:4723396,
activity:4745543,
activity:4868793,
activity:4872758,
activity:4892524,
activity:4901512,
activity:4901993,
activity:4976399,
activity:4980544,
activity:5019514,
activity:5065217,
activity:6577423,
activity:7224216,
activity:7442728,
activity:7550047
|
