|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
|
|
chemicalCompound:standardIn... |
LXCFILQKKLGQFO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1ccc(O)cc1
|
|
chemicalCompound:molecularF... |
C8H8O3
|
|
chemicalCompound:moleculeId |
178681
|
|
chemicalCompound:mwFreebase |
152.147
|
|
chemicalCompound:alogp |
1.443
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
46.53
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.306
|
|
chemicalCompound:acdLogP |
1.882
|
|
chemicalCompound:acdLogD |
1.831
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
152.147
|
|
chemicalCompound:chemblId |
CHEMBL325372
|
|
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:prefName |
METHYLPARABEN
|
|
chemicalCompound:activity |
activity:817021,
activity:817022,
activity:817023,
activity:817024,
activity:817025,
activity:1605568,
activity:1898223,
activity:1898247,
activity:2181335,
activity:2181344,
activity:2181353,
activity:2181361,
activity:2181371,
activity:2181379,
activity:2303340,
activity:2303341,
activity:2303342,
activity:2303343,
activity:2303379,
activity:2303406,
activity:2313923,
activity:2313934,
activity:5161160,
activity:5161169,
activity:5161217,
activity:5161226,
activity:5329013,
activity:5478703,
activity:6870639,
activity:7116759,
activity:7564706,
activity:7565480,
activity:7565481,
activity:7771025,
activity:7771026,
activity:7771027,
activity:7771028,
activity:7771029,
activity:7771030,
activity:7771031,
activity:7771032,
activity:7771033,
activity:7771034,
activity:7771035,
activity:7771036,
activity:7771037,
activity:7771038,
activity:7771039,
activity:7771040,
activity:7771041,
activity:7771042,
activity:7771043,
activity:7771044,
activity:7771045,
activity:7771046,
activity:7771047,
activity:7771048,
activity:7771049,
activity:7771050,
activity:7771051,
activity:7771052
|
