|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
|
|
chemicalCompound:standardIn... |
VYWPPRLJNVHPEU-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
ClCC(=O)c1ccc(Cl)cc1Cl
|
|
chemicalCompound:molecularF... |
C8H5Cl3O
|
|
chemicalCompound:moleculeId |
993110
|
|
chemicalCompound:mwFreebase |
223.484
|
|
chemicalCompound:alogp |
3.431
|
|
chemicalCompound:hba |
1
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
17.07
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.943
|
|
chemicalCompound:acdLogD |
2.943
|
|
chemicalCompound:fullMwt |
223.484
|
|
chemicalCompound:chemblId |
CHEMBL1569226
|
|
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:3607782,
activity:3657957,
activity:3698384,
activity:3768662,
activity:3769461,
activity:3772672,
activity:3774729,
activity:3777882,
activity:3778840,
activity:3894542,
activity:3902762,
activity:3903947,
activity:3919641,
activity:3942294,
activity:3951279,
activity:4057136,
activity:4078744,
activity:4093978,
activity:4106317,
activity:4144976,
activity:4291394,
activity:4370525,
activity:4541538,
activity:4586687,
activity:4655558,
activity:4670709,
activity:4714022,
activity:4723421,
activity:4749314,
activity:4774202,
activity:4783606,
activity:4865010,
activity:4868829,
activity:4872796,
activity:4896349,
activity:4901543,
activity:4902022,
activity:4976434,
activity:4980585,
activity:5019541,
activity:5022684,
activity:5065248,
activity:5078218,
activity:6447124,
activity:6584658,
activity:6739281,
activity:7014985,
activity:7048684,
activity:7062804,
activity:7442799,
activity:7460907,
activity:7472140
|
