|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)
|
|
chemicalCompound:standardIn... |
LULATDWLDJOKCX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
OC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
|
|
chemicalCompound:molecularF... |
C14H13NO5
|
|
chemicalCompound:moleculeId |
167577
|
|
chemicalCompound:mwFreebase |
275.257
|
|
chemicalCompound:alogp |
2.126
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
5
|
|
chemicalCompound:psa |
110.02
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
2.318
|
|
chemicalCompound:acdLogP |
1.552
|
|
chemicalCompound:acdLogD |
-1.589
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
275.257
|
|
chemicalCompound:acdMostBpk... |
4.798
|
|
chemicalCompound:chemblId |
CHEMBL319620
|
|
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:138232,
activity:138233,
activity:440967,
activity:679803,
activity:679804,
activity:679805,
activity:1036198,
activity:1100099,
activity:1100100,
activity:1100101,
activity:1100102,
activity:1100103,
activity:1204035,
activity:1204036,
activity:1797203,
activity:2137122,
activity:2137123,
activity:2200425,
activity:2435773,
activity:3356052,
activity:3435936,
activity:3435963,
activity:3435990,
activity:3436002,
activity:3697355,
activity:3940002,
activity:4025423,
activity:4137949,
activity:4382963,
activity:5376742,
activity:5723243,
activity:6622567,
activity:6809530,
activity:6894709,
activity:6898724,
activity:7052028,
activity:7072789,
activity:7252599,
activity:8273942,
activity:8275433,
activity:8320802,
activity:8395053,
activity:8424326,
activity:8452703,
activity:8546149,
activity:8580072,
activity:8582340,
activity:8770109,
activity:8776470,
activity:8797812,
activity:8923139,
activity:8925141,
activity:8982129,
activity:9010678,
activity:9129853,
activity:9183138,
activity:9203913,
activity:9291332,
activity:9305262,
activity:9315805,
activity:9370263,
activity:9449817,
activity:9556210,
activity:9685120,
activity:9744614,
activity:9789475
|
