|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
|
|
chemicalCompound:standardIn... |
VTNQPKFIQCLBDU-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCOCN(C(=O)CCl)c1c(C)cccc1CC
|
|
chemicalCompound:molecularF... |
C14H20ClNO2
|
|
chemicalCompound:moleculeId |
941309
|
|
chemicalCompound:mwFreebase |
269.767
|
|
chemicalCompound:alogp |
3.317
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
29.54
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.05
|
|
chemicalCompound:acdLogD |
3.05
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
269.767
|
|
chemicalCompound:acdMostBpk... |
1.285
|
|
chemicalCompound:chemblId |
CHEMBL1517425
|
|
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:chebiParen... |
|
|
chemicalCompound:activity |
activity:3607755,
activity:3657926,
activity:3698365,
activity:3768652,
activity:3772646,
activity:3774706,
activity:3778816,
activity:3894521,
activity:3902728,
activity:3919615,
activity:3938719,
activity:3942275,
activity:3951257,
activity:4106291,
activity:4121108,
activity:4291369,
activity:4324858,
activity:4370516,
activity:4586677,
activity:4670671,
activity:4713997,
activity:4723403,
activity:4745550,
activity:4783589,
activity:4864979,
activity:4868802,
activity:4872766,
activity:4877776,
activity:4892532,
activity:4901520,
activity:4902002,
activity:4976407,
activity:4980553,
activity:4981654,
activity:5019520,
activity:5050681,
activity:5065225,
activity:5486931,
activity:5644094,
activity:5689306,
activity:5942402,
activity:6446984,
activity:6447117,
activity:6469938,
activity:6581030,
activity:6674251,
activity:6825079,
activity:6848819,
activity:6958496,
activity:7011324,
activity:7022447,
activity:7029805,
activity:7047022,
activity:7048577,
activity:7054394,
activity:7063013,
activity:7227887,
activity:7293349,
activity:7431498,
activity:7441113,
activity:7442744,
activity:7446324,
activity:7457899,
activity:7460808,
activity:7464128,
activity:7474929
|
