ID: ALA1697730
Type: ADME
Description: Human drug-induced liver injury (DILI) modelling dataset from Ekins et al
Organism: Homo sapiens
Tissue: Liver
Bioactivity
Activity Types for Assay ALA1697730
Hepatotoxicity
Parent Molecular Weight | ALogP | Polar Surface Area |
---|---|---|
232.24 | 1.42 | 1.42 |
357.79 | 3.93 | 3.93 |
236.14 | -1.06 | -1.06 |
264.37 | 3.08 | 3.08 |
303.29 | 1.77 | 1.77 |
441.55 | 4.37 | 4.37 |
430.38 | 2.88 | 2.88 |
252.27 | 1.77 | 1.77 |
314.86 | 4.53 | 4.53 |
543.53 | 0.00 | 0.00 |
222.25 | -0.86 | -0.86 |
172.21 | -0.08 | -0.08 |
290.32 | 1.26 | 1.26 |
398.40 | 3.70 | 3.70 |
266.34 | 0.45 | 0.45 |
180.16 | 1.31 | 1.31 |
407.51 | 4.95 | 4.95 |
259.35 | 2.58 | 2.58 |
333.45 | 3.93 | 3.93 |
416.36 | 1.89 | 1.89 |
252.35 | 0.60 | 0.60 |
375.40 | 1.98 | 1.98 |
328.41 | 2.14 | 2.14 |
297.75 | -0.35 | -0.35 |
330.75 | 1.89 | 1.89 |
248.72 | 2.52 | 2.52 |
357.35 | 3.56 | 3.56 |
300.44 | 5.60 | 5.60 |
309.33 | 4.44 | 4.44 |
326.83 | 3.72 | 3.72 |
365.21 | 4.15 | 4.15 |
394.42 | 3.70 | 3.70 |
331.18 | 3.75 | 3.75 |
250.34 | 3.57 | 3.57 |
232.28 | 1.86 | 1.86 |
385.51 | 2.09 | 2.09 |
211.22 | 0.44 | 0.44 |
995.19 | 0.83 | 0.83 |
153.18 | 0.60 | 0.60 |
76.05 | -0.96 | -0.96 |
137.14 | -0.31 | -0.31 |
151.16 | 1.35 | 1.35 |
301.33 | 3.03 | 3.03 |
182.19 | 0.07 | 0.07 |
267.25 | -1.98 | -1.98 |
318.87 | 4.89 | 4.89 |
266.39 | 3.53 | 3.53 |
232.28 | 1.35 | 1.35 |
329.37 | 3.33 | 3.33 |
234.34 | 2.58 | 2.58 |
473.59 | 6.08 | 6.08 |
371.52 | 6.00 | 6.00 |
410.49 | 3.59 | 3.59 |
468.37 | 2.11 | 2.11 |
853.92 | 3.74 | 3.74 |
406.91 | 6.61 | 6.61 |
261.09 | 1.88 | 1.88 |
276.75 | 1.74 | 1.74 |
248.33 | 1.91 | 1.91 |
300.05 | ||
924.09 | 0.71 | 0.71 |
416.13 | 6.45 | 6.45 |
236.30 | 2.73 | 2.73 |
275.35 | 1.77 | 1.77 |
198.27 | 2.70 | 2.70 |
379.50 | 4.36 | 4.36 |
404.55 | 4.20 | 4.20 |
184.11 | 1.21 | 1.21 |
187.20 | 1.02 | 1.02 |
206.28 | 3.07 | 3.07 |
178.27 | 3.64 | 3.64 |
331.35 | 1.58 | 1.58 |
308.38 | 3.79 | 3.79 |
749.00 | 1.90 | 1.90 |
733.94 | 1.79 | 1.79 |
314.47 | 4.72 | 4.72 |
309.43 | 4.01 | 4.01 |
102.13 | 1.26 | 1.26 |
344.85 | 5.38 | 5.38 |
306.28 | 0.74 | 0.74 |
300.44 | 5.60 | 5.60 |
324.40 | 3.81 | 3.81 |
208.26 | 1.16 | 1.16 |
399.44 | 2.87 | 2.87 |
581.07 | 6.14 | 6.14 |
236.27 | 3.39 | 3.39 |
144.21 | 2.29 | 2.29 |
417.39 | 2.90 | 2.90 |
365.79 | 2.36 | 2.36 |
238.33 | 2.85 | 2.85 |
352.77 | 2.81 | 2.81 |
244.26 | 3.68 | 3.68 |
242.70 | 3.06 | 3.06 |
151.16 | 1.35 | 1.35 |
194.19 | -1.03 | -1.03 |
179.22 | 2.04 | 2.04 |
356.42 | 4.37 | 4.37 |
254.29 | 3.11 | 3.11 |
238.16 | 0.07 | 0.07 |
157.01 | 2.45 | 2.45 |
123.11 | 0.78 | 0.78 |
131.39 | 2.50 | 2.50 |
98.96 | 1.46 | 1.46 |
359.40 | 2.28 | 2.28 |
381.38 | 3.51 | 3.51 |
172.18 | 2.01 | 2.01 |
471.69 | 6.45 | 6.45 |
356.45 | 3.16 | 3.16 |
357.44 | 2.49 | 2.49 |
351.41 | 1.95 | 1.95 |
163.20 | -0.49 | -0.49 |
341.41 | 1.53 | 1.53 |
575.69 | 5.70 | 5.70 |
516.86 | 9.91 | 9.91 |
291.73 | 2.85 | 2.85 |
123.11 | -0.42 | -0.42 |
337.38 | 1.64 | 1.64 |
766.96 | 3.09 | 3.09 |
470.02 | 3.55 | 3.55 |
356.49 | 3.66 | 3.66 |
295.41 | 1.32 | 1.32 |
392.47 | 1.90 | 1.90 |
645.32 | 6.94 | 6.94 |
358.43 | 1.77 | 1.77 |
267.24 | -0.20 | -0.20 |
255.36 | 3.72 | 3.72 |
266.39 | 3.02 | 3.02 |
272.39 | 3.61 | 3.61 |
277.41 | 4.21 | 4.21 |
126.00 | -0.16 | -0.16 |
171.16 | 0.09 | 0.09 |
360.84 | 4.68 | 4.68 |
159.23 | 1.75 | 1.75 |
199.30 | 0.70 | 0.70 |
295.30 | 2.97 | 2.97 |
281.23 | 4.15 | 4.15 |
296.15 | 4.36 | 4.36 |
241.29 | 3.75 | 3.75 |
296.41 | 3.61 | 3.61 |
143.14 | 0.37 | 0.37 |
141.17 | 0.45 | 0.45 |
419.48 | 5.04 | 5.04 |
229.26 | -0.59 | -0.59 |
386.53 | 4.66 | 4.66 |
167.20 | 0.60 | 0.60 |
220.36 | 4.30 | 4.30 |
234.20 | 2.78 | 2.78 |
356.06 | 5.86 | 5.86 |
270.35 | 1.78 | 1.78 |
586.20 | 8.95 | 8.95 |
354.10 | -1.22 | -1.22 |
612.63 | 3.63 | 3.63 |
233.31 | 2.09 | 2.09 |
454.45 | 0.27 | 0.27 |
230.26 | 3.04 | 3.04 |
276.21 | 3.21 | 3.21 |
179.31 | 2.69 | 2.69 |
306.24 | 5.18 | 5.18 |
194.15 | -2.08 | -2.08 |
261.12 | 0.57 | 0.57 |
424.52 | 4.74 | 4.74 |
318.34 | 3.20 | 3.20 |
311.41 | 1.77 | 1.77 |
246.31 | -0.28 | -0.28 |
75.14 | 0.91 | 0.91 |
361.83 | 3.55 | 3.55 |
199.28 | 3.89 | 3.89 |
455.34 | 2.78 | 2.78 |
404.49 | 3.80 | 3.80 |
263.79 | 3.96 | 3.96 |
235.07 | -1.66 | -1.66 |
435.44 | -1.17 | -1.17 |
546.59 | -1.30 | -1.30 |
424.50 | 2.57 | 2.57 |
211.22 | -0.50 | -0.50 |
246.27 | 1.04 | 1.04 |
458.58 | 5.35 | 5.35 |
218.26 | 0.54 | 0.54 |
244.32 | 0.80 | 0.80 |
475.58 | 5.31 | 5.31 |
153.82 | 2.55 | 2.55 |
119.38 | 1.99 | 1.99 |
588.56 | 1.34 | 1.34 |
1449.27 | ||
495.64 | 5.27 | 5.27 |
318.14 | 4.74 | 4.74 |
1202.63 | ||
365.84 | 2.71 | 2.71 |
285.37 | 2.20 | 2.20 |
250.20 | 3.04 | 3.04 |
337.46 | -0.77 | -0.77 |
335.34 | 1.48 | 1.48 |
543.53 | 0.00 | 0.00 |
434.53 | 4.60 | 4.60 |
307.40 | 3.25 | 3.25 |
501.67 | 5.51 | 5.51 |
246.19 | -1.68 | -1.68 |
404.34 | 5.50 | 5.50 |
336.24 | 1.74 | 1.74 |
308.31 | 2.76 | 2.76 |
504.64 | -0.02 | -0.02 |
720.96 | 5.91 | 5.91 |
446.91 | 4.28 | 4.28 |
171.24 | 1.37 | 1.37 |
173.01 | 2.15 | 2.15 |
305.42 | 3.79 | 3.79 |
305.29 | 1.78 | 1.78 |
551.63 | 4.20 | 4.20 |
270.21 | 3.25 | 3.25 |
296.55 | 3.62 | 3.62 |
312.41 | 2.53 | 2.53 |
218.25 | 0.98 | 0.98 |
339.44 | 2.51 | 2.51 |
224.22 | -0.71 | -0.71 |
427.46 | 0.10 | 0.10 |
191.19 | 1.74 | 1.74 |
197.19 | 0.05 | 0.05 |
186.26 | 1.00 | 1.00 |
349.77 | 0.71 | 0.71 |
411.47 | 3.42 | 3.42 |
440.46 | 4.03 | 4.03 |
514.63 | 7.26 | 7.26 |
257.29 | 2.19 | 2.19 |
277.50 | 5.30 | 5.30 |
261.09 | 1.88 | 1.88 |
135.19 | 2.42 | 2.42 |
248.31 | 1.68 | 1.68 |
131.18 | 0.59 | 0.59 |
198.27 | 2.44 | 2.44 |
415.50 | -0.32 | -0.32 |
418.57 | 4.59 | 4.59 |
435.53 | 4.16 | 4.16 |
293.32 | 4.03 | 4.03 |
364.42 | 3.04 | 3.04 |
334.17 | 2.89 | 2.89 |
365.41 | 0.02 | 0.02 |
136.20 | 0.69 | 0.69 |
267.25 | -1.98 | -1.98 |
238.24 | 0.96 | 0.96 |
179.22 | 0.72 | 0.72 |
288.44 | 3.90 | 3.90 |
217.27 | 1.77 | 1.77 |
225.16 | 0.97 | 0.97 |
313.79 | 3.43 | 3.43 |
362.09 | ||
356.38 | 0.86 | 0.86 |
201.70 | 1.98 | 1.98 |
326.44 | 5.17 | 5.17 |
393.96 | 3.34 | 3.34 |
812.02 | 4.93 | 4.93 |
109.13 | 0.97 | 0.97 |
245.33 | 2.35 | 2.35 |
521.44 | 4.87 | 4.87 |
298.43 | 3.49 | 3.49 |
402.40 | 0.95 | 0.95 |
153.14 | 0.67 | 0.67 |
74.08 | 0.23 | 0.23 |
176.18 | 0.60 | 0.60 |
181.66 | 0.26 | 0.26 |
270.34 | 1.23 | 1.23 |
443.64 | 3.47 | 3.47 |
367.81 | 1.58 | 1.58 |
301.73 | 4.34 | 4.34 |
192.26 | 2.51 | 2.51 |
656.80 | 0.92 | 0.92 |
405.50 | 1.24 | 1.24 |
264.26 | 3.67 | 3.67 |
276.32 | 1.39 | 1.39 |
416.95 | 4.61 | 4.61 |
372.81 | 3.14 | 3.14 |
491.07 | 5.09 | 5.09 |
249.27 | 3.60 | 3.60 |
324.42 | 3.17 | 3.17 |
531.44 | 4.21 | 4.21 |
324.42 | 3.17 | 3.17 |
273.24 | 2.55 | 2.55 |
417.87 | 4.81 | 4.81 |
160.09 | -2.97 | -2.97 |
218.25 | -1.06 | -1.06 |
371.25 | ||
169.18 | 0.08 | 0.08 |
678.49 | ||
173.01 | 2.15 | 2.15 |
251.71 | 2.90 | 2.90 |
169.57 | 1.77 | 1.77 |
286.34 | 1.09 | 1.09 |
147.00 | 2.99 | 2.99 |
416.58 | 4.85 | 4.85 |
581.58 | -8.16 | -8.16 |
163.24 | 0.54 | 0.54 |
270.37 | 3.82 | 3.82 |
323.42 | 1.63 | 1.63 |
207.27 | 2.44 | 2.44 |
909.07 | 3.99 | 3.99 |
461.56 | 5.86 | 5.86 |
152.18 | 0.64 | 0.64 |
822.95 | 4.34 | 4.34 |
418.45 | 2.97 | 2.97 |
392.47 | 1.90 | 1.90 |
339.37 | -0.40 | -0.40 |
130.08 | -0.80 | -0.80 |
129.17 | -1.03 | -1.03 |
444.44 | -0.21 | -0.21 |
362.47 | 1.78 | 1.78 |
424.09 | 5.46 | 5.46 |
582.58 | -7.29 | -7.29 |
290.83 | 3.64 | 3.64 |
180.17 | -1.04 | -1.04 |
236.23 | -0.21 | -0.21 |
129.09 | -0.51 | -0.51 |
308.33 | 3.61 | 3.61 |
353.33 | 3.52 | 3.52 |
58.08 | 0.16 | 0.16 |
136.11 | 0.06 | 0.06 |
847.02 | 4.62 | 4.62 |
459.56 | 4.88 | 4.88 |
376.58 | 5.51 | 5.51 |
392.58 | 4.48 | 4.48 |
337.46 | 4.22 | 4.22 |
490.63 | 3.07 | 3.07 |
265.34 | 3.24 | 3.24 |
422.92 | 4.27 | 4.27 |
174.20 | -1.34 | -1.34 |
252.10 | 1.17 | 1.17 |
244.21 | -3.17 | -3.17 |
388.85 | 2.79 | 2.79 |
346.34 | 2.18 | 2.18 |
561.55 | 6.94 | 6.94 |
428.54 | 4.78 | 4.78 |
114.17 | 0.71 | 0.71 |
446.51 | 3.66 | 3.66 |
370.48 | 2.53 | 2.53 |
391.29 | 6.11 | 6.11 |
293.73 | 4.16 | 4.16 |
396.66 | 7.64 | 7.64 |
277.27 | 1.15 | 1.15 |
650.98 | 3.95 | 3.95 |
372.09 | -1.27 | -1.27 |
390.56 | 6.43 | 6.43 |
265.36 | 0.61 | 0.61 |
392.58 | 4.48 | 4.48 |
483.72 | 4.43 | 4.43 |
1255.44 | ||
176.12 | -1.41 | -1.41 |
217.29 | 0.63 | 0.63 |
325.36 | -0.39 | -0.39 |
136.24 | 3.31 | 3.31 |
471.52 | -0.79 | -0.79 |
187.71 | 1.91 | 1.91 |
367.45 | 2.23 | 2.23 |
324.40 | 2.21 | 2.21 |
438.52 | 2.57 | 2.57 |
124.23 | 0.21 | 0.21 |
349.41 | 0.35 | 0.35 |
575.63 | -1.40 | -1.40 |
309.41 | 0.63 | 0.63 |
579.99 | 0.00 | 0.00 |
62.07 | -1.03 | -1.03 |
285.69 | -0.30 | -0.30 |
291.82 | 3.35 | 3.35 |
441.40 | -0.04 | -0.04 |
179.17 | -3.25 | -3.25 |
473.57 | 1.10 | 1.10 |
418.43 | 0.59 | 0.59 |
803.00 | 1.67 | 1.67 |
244.21 | -3.01 | -3.01 |
363.39 | 0.15 | 0.15 |
923.05 | 3.52 | 3.52 |
390.87 | 3.82 | 3.82 |
679.66 | -8.16 | -8.16 |
524.87 | 11.54 | 11.54 |
182.17 | -3.59 | -3.59 |
254.17 | 2.40 | 2.40 |
316.88 | 3.88 | 3.88 |
450.99 | 3.37 | 3.37 |
276.21 | 3.30 | 3.30 |
266.56 | 2.36 | 2.36 |
513.51 | 5.09 | 5.09 |
337.85 | 2.87 | 2.87 |
384.27 | 2.06 | 2.06 |
247.72 | 1.13 | 1.13 |
323.87 | 4.70 | 4.70 |
388.42 | 3.20 | 3.20 |
116.07 | -0.29 | -0.29 |
387.81 | 1.80 | 1.80 |
465.95 | 3.36 | 3.36 |
244.08 | 2.65 | 2.65 |
813.98 | 3.62 | 3.62 |
711.88 | 2.87 | 2.87 |
289.16 | 3.59 | 3.59 |
747.96 | 2.44 | 2.44 |
794.04 | 5.10 | 5.10 |
467.52 | -6.30 | -6.30 |
780.95 | 2.22 | 2.22 |
249.27 | 2.53 | 2.53 |
173.13 | -1.76 | -1.76 |
323.37 | 1.52 | 1.52 |
515.99 | 3.68 | 3.68 |
463.99 | 4.11 | 4.11 |
436.47 | 2.48 | 2.48 |
460.77 | 6.52 | 6.52 |
564.44 | -1.13 | -1.13 |
389.51 | 3.47 | 3.47 |
421.03 | 4.83 | 4.83 |
475.89 | 2.55 | 2.55 |
121.14 | -2.34 | -2.34 |
461.51 | 3.66 | 3.66 |
474.80 | 6.64 | 6.64 |
368.81 | -2.93 | -2.93 |
257.76 | 1.05 | 1.05 |
337.85 | 2.96 | 2.96 |
312.84 | 1.96 | 1.96 |
291.83 | 2.65 | 2.65 |
320.89 | 4.24 | 4.24 |
501.32 | 0.26 | 0.26 |
521.05 | 4.09 | 4.09 |
1422.72 | ||
544.99 | -0.35 | -0.35 |
490.03 | 4.58 | 4.58 |
461.45 | 0.39 | 0.39 |
562.10 | -0.65 | -0.65 |
215.72 | 2.03 | 2.03 |
290.40 | 4.47 | 4.47 |
384.52 | 4.43 | 4.43 |
489.06 | 5.48 | 5.48 |
187.67 | 1.07 | 1.07 |
510.33 | 3.20 | 3.20 |
201.70 | 1.33 | 1.33 |
244.25 | -0.05 | -0.05 |
320.89 | 4.24 | 4.24 |
371.39 | 0.32 | 0.32 |
182.70 | -1.92 | -1.92 |
340.29 | 4.19 | 4.19 |
459.97 | 5.10 | 5.10 |
408.33 | 2.36 | 2.36 |
309.34 | 1.13 | 1.13 |
474.40 | 3.44 | 3.44 |
455.51 | 1.92 | 1.92 |
432.50 | 0.50 | 0.50 |
377.47 | 2.84 | 2.84 |
493.94 | 0.19 | 0.19 |
424.93 | 2.58 | 2.58 |
777.09 | -1.01 | -1.01 |
53.49 | ||
435.32 | 3.93 | 3.93 |
313.87 | 4.17 | 4.17 |
533.96 | 1.02 | 1.02 |
891.54 | 5.45 | 5.45 |
422.49 | 2.44 | 2.44 |
437.48 | 3.36 | 3.36 |
249.71 | 2.66 | 2.66 |
483.48 | 0.09 | 0.09 |
445.45 | 0.48 | 0.48 |
388.94 | 3.41 | 3.41 |
444.70 | 5.80 | 5.80 |
544.76 | 4.90 | 4.90 |
377.91 | 3.24 | 3.24 |
247.72 | 1.08 | 1.08 |
376.41 | 2.29 | 2.29 |
153.61 | -0.22 | -0.22 |
511.51 | -0.73 | -0.73 |
310.44 | 3.92 | 3.92 |
299.85 | 3.83 | 3.83 |
231.25 | 1.42 | 1.42 |
348.51 | 3.48 | 3.48 |
441.48 | 1.53 | 1.53 |
180.16 | -3.83 | -3.83 |
178.57 | -0.26 | -0.26 |
488.33 | -2.23 | -2.23 |
32.05 | -1.18 | -1.18 |
300.83 | 2.62 | 2.62 |
169.65 | 1.50 | 1.50 |
429.93 | 4.51 | 4.51 |
336.26 | 2.00 | 2.00 |
370.33 | 3.38 | 3.38 |
436.96 | 4.19 | 4.19 |
484.50 | -0.23 | -0.23 |
294.18 | ||
185.25 | 3.57 | 3.57 |
302.12 | -1.08 | -1.08 |
261.39 | 2.71 | 2.71 |
517.41 | -0.14 | -0.14 |
209.12 | 0.84 | 0.84 |
183.32 | ||
306.40 | 4.38 | 4.38 |
175.23 | 0.97 | 0.97 |
285.27 | 3.82 | 3.82 |
184.24 | 0.94 | 0.94 |
265.22 | -2.89 | -2.89 |
123.98 | 0.34 | 0.34 |
312.28 | 2.28 | 2.28 |
388.40 | 1.94 | 1.94 |
273.75 | ||
185.25 | 3.57 | 3.57 |
86.09 | 0.35 | 0.35 |
561.57 | -0.23 | -0.23 |
373.92 | 4.50 | 4.50 |
90.08 | -0.28 | -0.28 |
681.71 | -1.11 | -1.11 |
614.73 | 6.83 | 6.83 |
576.57 | -1.20 | -1.20 |
848.34 | 3.16 | 3.16 |
448.51 | 1.53 | 1.53 |
369.10 | ||
108.13 | 2.10 | 2.10 |
387.45 | 1.93 | 1.93 |
314.41 | 1.46 | 1.46 |
476.54 | -1.04 | -1.04 |
494.71 | 0.74 | 0.74 |
310.41 | 2.29 | 2.29 |
312.45 | 3.88 | 3.88 |
1356.40 | ||
515.35 | 0.44 | 0.44 |
478.89 | -0.44 | -0.44 |
713.71 | -8.86 | -8.86 |
1056.40 | 2.75 | 2.75 |
411.47 | 4.63 | 4.63 |
392.18 | ||
405.97 | 6.56 | 6.56 |
782.96 | 3.17 | 3.17 |
395.68 | ||
1313.43 | 1.99 | 1.99 |
465.25 | 5.18 | 5.18 |
522.55 | 3.71 | 3.71 |
418.66 | 6.73 | 6.73 |
368.50 | 1.58 | 1.58 |
469.54 | 1.94 | 1.94 |
740.76 | 1.54 | 1.54 |