|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H14N2O.ClH/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;/h2-3,6-7,13-15H,4-5H2,1H3;1H
|
|
chemicalCompound:standardIn... |
TYXYXJVYLIKWFG-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cl.CC1NCCc2c1[nH]c3cc(O)ccc23
|
|
chemicalCompound:molecularF... |
C12H15ClN2O
|
|
chemicalCompound:moleculeId |
1327332
|
|
chemicalCompound:mwFreebase |
202.252
|
|
chemicalCompound:alogp |
2.056
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
3
|
|
chemicalCompound:psa |
48.05
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
9.963
|
|
chemicalCompound:acdLogP |
2.472
|
|
chemicalCompound:acdLogD |
-0.144
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
238.713
|
|
chemicalCompound:acdMostBpk... |
10.908
|
|
chemicalCompound:chemblId |
CHEMBL2006041
|
|
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:8312027,
activity:8336328,
activity:8386483,
activity:8415741,
activity:8477498,
activity:8506057,
activity:8566805,
activity:8643266,
activity:8645173,
activity:8672770,
activity:8758909,
activity:8761323,
activity:8861138,
activity:8863197,
activity:8957573,
activity:8973458,
activity:9069596,
activity:9170100,
activity:9178342,
activity:9195201,
activity:9296638,
activity:9297454,
activity:9307226,
activity:9427927,
activity:9441296,
activity:9499693,
activity:9571142,
activity:9672875,
activity:9707120,
activity:9736107,
activity:9789774,
activity:9803573,
activity:9874060,
activity:9912046,
activity:9945518,
activity:10040055,
activity:10088873,
activity:10109743,
activity:10152551,
activity:10194863,
activity:10236365,
activity:10271847,
activity:10350716,
activity:10410353,
activity:10465062,
activity:10493609,
activity:10532191,
activity:10564360,
activity:10582138,
activity:10597385,
activity:10658182,
activity:10691115,
activity:10711292,
activity:10762295,
activity:10826359,
activity:10828782
|
