|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H18N2O6/c1-27-18(24)16-12-21(17(23)15-10-6-3-7-11-15)19(25)22(16)20(26)28-13-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3/t16-/m0/s1
|
|
chemicalCompound:standardIn... |
CQFXQUCDNZKJIX-INIZCTEOSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)[C@@H]1CN(C(=O)c2ccccc2)C(=O)N1C(=O)OCc3ccccc3
|
|
chemicalCompound:molecularF... |
C20H18N2O6
|
|
chemicalCompound:moleculeId |
1308591
|
|
chemicalCompound:mwFreebase |
382.367
|
|
chemicalCompound:alogp |
2.901
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
93.22
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.02
|
|
chemicalCompound:acdLogD |
2.02
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
382.367
|
|
chemicalCompound:chemblId |
CHEMBL1987300
|
|
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:8265426,
activity:8285021,
activity:8334942,
activity:8354407,
activity:8393702,
activity:8435181,
activity:8455599,
activity:8475335,
activity:8540190,
activity:8560075,
activity:8636674,
activity:8692437,
activity:8721329,
activity:8736736,
activity:8739279,
activity:8829747,
activity:8840728,
activity:8892335,
activity:8939092,
activity:8951612,
activity:9006383,
activity:9047945,
activity:9136641,
activity:9138943,
activity:9224082,
activity:9252349,
activity:9271815,
activity:9325223,
activity:9328707,
activity:9405958,
activity:9478113,
activity:9489278,
activity:9657999,
activity:9745180,
activity:9751244,
activity:9829993,
activity:9856603,
activity:9898014,
activity:9928197,
activity:9960732,
activity:10013929,
activity:10050480,
activity:10130733,
activity:10141182,
activity:10214537,
activity:10252380,
activity:10291398,
activity:10319939,
activity:10333430,
activity:10408230,
activity:10449056,
activity:10528997,
activity:10561057,
activity:10637027,
activity:10656111,
activity:10689334,
activity:10744009,
activity:10762375
|
