|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
|
|
chemicalCompound:standardIn... |
GOTMKOSCLKVOGG-OAHLLOKOSA-N
|
|
chemicalCompound:canonicalS... |
CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3
|
|
chemicalCompound:molecularF... |
C17H18ClNO
|
|
chemicalCompound:moleculeId |
4778
|
|
chemicalCompound:mwFreebase |
287.784
|
|
chemicalCompound:alogp |
4.073
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
23.47
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.83
|
|
chemicalCompound:acdLogP |
3.688
|
|
chemicalCompound:acdLogD |
2.939
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
287.784
|
|
chemicalCompound:acdMostBpk... |
8.075
|
|
chemicalCompound:chemblId |
CHEMBL62
|
|
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 |
SCH-23390
|
|
chemicalCompound:activity |
activity:53753,
activity:53754,
activity:63266,
activity:63267,
activity:63268,
activity:108587,
activity:108588,
activity:116124,
activity:116125,
activity:116126,
activity:143511,
activity:143512,
activity:143513,
activity:163882,
activity:163883,
activity:163884,
activity:163885,
activity:163886,
activity:171895,
activity:171896,
activity:171897,
activity:171898,
activity:171926,
activity:171927,
activity:171928,
activity:185289,
activity:192800,
activity:192801,
activity:192802,
activity:194874,
activity:194875,
activity:204303,
activity:204304,
activity:212917,
activity:294017,
activity:294018,
activity:294019,
activity:390266,
activity:454477,
activity:573296,
activity:678819,
activity:692465,
activity:692466,
activity:692467,
activity:692468,
activity:692469,
activity:692470,
activity:695221,
activity:708374,
activity:736987,
activity:736988,
activity:736989,
activity:736990,
activity:736991,
activity:764067,
activity:764068,
activity:764069,
activity:809333,
activity:865261,
activity:865262,
activity:865263,
activity:865264,
activity:904037
|
