|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
|
|
chemicalCompound:standardIn... |
BGNXCDMCOKJUMV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(C)(C)c1cc(O)ccc1O
|
|
chemicalCompound:molecularF... |
C10H14O2
|
|
chemicalCompound:moleculeId |
391274
|
|
chemicalCompound:mwFreebase |
166.217
|
|
chemicalCompound:alogp |
2.746
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
40.46
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
10.803
|
|
chemicalCompound:acdLogP |
2.257
|
|
chemicalCompound:acdLogD |
2.256
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
166.217
|
|
chemicalCompound:chemblId |
CHEMBL242080
|
|
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:1939983,
activity:2544151,
activity:2546459,
activity:3366111,
activity:3607452,
activity:3607745,
activity:3639193,
activity:3657931,
activity:3658041,
activity:3686092,
activity:3698446,
activity:3709557,
activity:3757050,
activity:3772652,
activity:3773568,
activity:3774711,
activity:3774803,
activity:3778822,
activity:3778911,
activity:3894526,
activity:3894600,
activity:3902735,
activity:3902855,
activity:3919621,
activity:3919716,
activity:3942350,
activity:3951350,
activity:4074796,
activity:4087379,
activity:4090764,
activity:4098558,
activity:4106297,
activity:4106390,
activity:4121555,
activity:4174796,
activity:4193560,
activity:4291375,
activity:4291466,
activity:4380122,
activity:4382672,
activity:4445725,
activity:4463806,
activity:4634192,
activity:4670677,
activity:4674453,
activity:4714003,
activity:4717863,
activity:4723502,
activity:4759598,
activity:4805841,
activity:4837343,
activity:4841258,
activity:4853651,
activity:4868808,
activity:4872667,
activity:4872771,
activity:4872884,
activity:4896420,
activity:4901526,
activity:4901609,
activity:4902006,
activity:4902089,
activity:4976412,
activity:4976507,
activity:4980559,
activity:4980665,
activity:5011480
|
