|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H18O3/c1-4-5-6-12-7-8-13-10(2)9-21-18-11(3)16(19)17(20)14(12)15(13)18/h7-9H,4-6H2,1-3H3
|
|
chemicalCompound:standardIn... |
AMWJWNGZJFBVCS-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCCCc1ccc2C(=COC3=C(C)C(=O)C(=O)c1c23)C
|
|
chemicalCompound:molecularF... |
C18 H18 O3
|
|
chemicalCompound:moleculeId |
334367
|
|
chemicalCompound:mwFreebase |
282.334
|
|
chemicalCompound:alogp |
3.872
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
43.37
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.756
|
|
chemicalCompound:acdLogD |
5.756
|
|
chemicalCompound:fullMwt |
282.334
|
|
chemicalCompound:chemblId |
CHEMBL199729
|
|
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:1663475,
activity:1663476,
activity:1663498,
activity:1663499,
activity:1663500,
activity:1663501,
activity:1663502,
activity:1663503,
activity:1663504,
activity:1663505,
activity:1663506,
activity:1663507,
activity:1663508,
activity:1663509,
activity:1663510
|
