|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
|
|
chemicalCompound:standardIn... |
BVWTXUYLKBHMOX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1ccc(O)c(OC)c1
|
|
chemicalCompound:molecularF... |
C9H10O4
|
|
chemicalCompound:moleculeId |
445952
|
|
chemicalCompound:mwFreebase |
182.173
|
|
chemicalCompound:alogp |
1.426
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
55.76
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.362
|
|
chemicalCompound:acdLogP |
2.231
|
|
chemicalCompound:acdLogD |
2.186
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
182.173
|
|
chemicalCompound:chemblId |
CHEMBL486214
|
|
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:chebiParen... |
|
|
chemicalCompound:activity |
activity:2175232,
activity:2175233,
activity:2175234,
activity:2175235,
activity:2175236,
activity:2321014,
activity:2321020,
activity:2321032,
activity:2539655,
activity:2539664,
activity:2539672,
activity:2539677,
activity:2539682,
activity:2539687,
activity:2539692,
activity:2539697,
activity:2539702,
activity:3324407,
activity:3324443,
activity:3324479,
activity:3324515,
activity:3324551,
activity:3345488,
activity:3345563,
activity:3345599,
activity:3345635,
activity:3345671,
activity:3345707
|
