|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H21NS.ClH/c1-14-12-19(2,3)20-18-10-9-15(11-17(14)18)13-21-16-7-5-4-6-8-16;/h4-12,20H,13H2,1-3H3;1H
|
|
chemicalCompound:standardIn... |
VJAZSWIOHHBTHP-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cl.CC1=CC(C)(C)Nc2ccc(CSc3ccccc3)cc12
|
|
chemicalCompound:molecularF... |
C19H22ClNS
|
|
chemicalCompound:moleculeId |
1287936
|
|
chemicalCompound:mwFreebase |
295.442
|
|
chemicalCompound:alogp |
5.014
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
37.33
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.611
|
|
chemicalCompound:acdLogD |
5.611
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
331.903
|
|
chemicalCompound:acdMostBpk... |
3.911
|
|
chemicalCompound:chemblId |
CHEMBL1966645
|
|
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:8256953,
activity:8263041,
activity:8312711,
activity:8327888,
activity:8417742,
activity:8433648,
activity:8490969,
activity:8517818,
activity:8533341,
activity:8609940,
activity:8670557,
activity:8690817,
activity:8781563,
activity:8818378,
activity:8861618,
activity:8870201,
activity:8916878,
activity:8984451,
activity:9013409,
activity:9079610,
activity:9110510,
activity:9201788,
activity:9230550,
activity:9245565,
activity:9303253,
activity:9319918,
activity:9379822,
activity:9452366,
activity:9463432,
activity:9526098,
activity:9636862,
activity:9714691,
activity:9729377,
activity:9804687,
activity:9876209,
activity:9905182,
activity:9938881,
activity:9976719,
activity:9978906,
activity:10037697,
activity:10093881,
activity:10185497,
activity:10197096,
activity:10230367,
activity:10269869,
activity:10281121,
activity:10381657,
activity:10406615,
activity:10455279,
activity:10507209,
activity:10615579,
activity:10630419,
activity:10713519,
activity:10733584,
activity:10810401
|
