Table 5.
Predicted toxicities and toxicity risk for 56 compounds performed by ADMET Predictor software. ADMET Predictor identifier of each toxicity is mentioned in the parenthesis. In particular, Tox_hERG_Filter is a qualitative estimation of the affinity to the hERG potassium channel in human and Tox_hERG is the affinity to the hERG potassium channel in human expressed as pIC50 in mol/L. Compounds with an IC50 less than or equal to 10 μmol/L were labelled Toxic (T), while those greater than 10 μmol/L are considered (NT). Human liver adverse effect (the likelihood of causing elevation in the levels of AlkPhos, GGT, LDH, AST and ALT enzymes) is also summarised in hepatotoxicity section and colour-coded as EL (Elevated), NL (Normal). Other toxicity assessments are mentioned in Skin sensitivity, Respiratory sensitivity, Reproductive toxicity, Phospholipidosis, Chromosome aberration, Estrogen and AndrogenToxicity and Max_RTD (Maximum Recommended Therapeutic Dose). The abbreviations used are Nonsensitive (NS), Sensitive (S), EL (Elevated), NL (Normal), T (Toxic) and NT (Nontoxic). Toxicity risk (possible range 0–7) is the risk connected with predicted toxicity problems a compound might have. Toxicity risk less than 2 is considered as safe. Check rules and abbreviations for TOX_Risk and ToX_Code in Section 2.6 for the codes. MV stands for MISSING_VALUE in the ADMET Predictor and colour-coded in yellow.
| # | Compound Name | Skin sensitivity (Sens_Skin) | Respiratory Sensitivity (Sens_Resp) | Reproductive Toxicity (Repro_Tox) | Cardiotoxicity | Hepatotoxicity | Phospholipidosis (PLipidosis) | Chromosome Aberration (Chrom_Aberr) | Estrogen Toxicity (Estro_Filter) | Androgen Toxicity (Andro_Filter) | Max_RTD | Toxicity | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (hERG_Filter) | IC50 [mol/L] (hERG_pIC50) | (Ser_AlkPhos) | (Ser_GGT) | (Ser_LDH) | Ser_AST) | (Ser_ALT) | Risk | Code | ||||||||||
| 1 | 5KS | NS | NS | T | No | 4014 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | |
| 2 | 5KT | NS | NS | T | No | 4054 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr+; Xm+ |
| 3 | 5SY | NS | NS | NT | No | 4795 | EL | NL | NL | NL | EL | NT | T | NT | T | Above_3.16 | 1 | Xr+; Xm- |
| 4 | DQT | NS | NS | T | No | 4783 | NL | EL | NL | NL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr+; Xm- |
| 5 | MQT | NS | NS | T | No | 4623 | EL | EL | NL | NL | EL | NT | NT | NT | T | Above_3.16 | 1 | Xr+; Xm- |
| 6 | 9Q5 | NS | NS | NT | No | 4246 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 | 2.64 | rat; Xr+; Xm-; HEPX |
| 7 | 9SK | NS | NS | T | No | 4029 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 3 | hERG-; rat; Xr+; Xm-; HEPX- |
| 8 | BEK | NS | NS | T | No | 4.71 | EL | EL | NL | EL | EL | NT | NT | NT | NT | Above_3.16 | 2 | Xr; Xm |
| 9 | EGZ | NS | NS | NT | No | 3706 | EL | EL | NL | EL | EL | NT | NT | NT | NT | Above_3.16 | 1.5 | hERG-; Xr+; Xm- |
| 10 | 8VT | NS | NS | NT | No | 4344 | EL | EL | NL | EL | EL | NT | NT | NT | T | Above_3.16 | 1 | Xr+; Xm- |
| 11 | 8VW | NS | NS | NT | No | 4036 | EL | EL | NL | EL | EL | NT | NT | NT | NT | Above_3.16 | 1.5 | hERG-; Xr+; Xm- |
| 12 | P8J | NS | NS | NT | No | 3575 | EL | EL | NL | EL | NL | NT | NT | NT | NT | Above_3.16 | 1 | Xr+; Xm- |
| 13 | H5T | NS | NS | NT | No | 3955 | EL | EL | NL | EL | EL | NT | NT | NT | NT | Below_3.16 | 2 | hERG-; Xr-; Xm-; HEPX- |
| 14 | H5Z | NS | NS | T | No | 4.23 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 2 | hERG-; Xr-; Xm-; HEPX-; MUT |
| 15 | H5Q | NS | NS | T | No | 4434 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 3 | hERG-; Xr+; Xm-; HEPX-; MUT |
| 16 | H5N | NS | NS | T | No | 4353 | EL | EL | NL | EL | EL | NT | NT | NT | NT | Below_3.16 | 3 | Xr-; Xm-; HEPX-; MUT |
| 17 | H5H | NS | NS | T | No | 4205 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 2.5 | hERG-; Xr+; Xm-; MUT |
| 18 | P8G | NS | NS | NT | No | 3238 | EL | EL | NL | EL | NL | NT | NT | NT | NT | Below_3.16 | 2.5 | hERG-; Xr+; Xm-; MUT |
| 19 | J5Q | NS | NS | T | No | 4844 | NL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1.5 | Xr+; Xm |
| 20 | J3Q | NS | NS | T | No | 4599 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 | 2 | Xr+; Xm-; HEPX |
| 21 | J5E | NS | NS | T | No | 4762 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr+; Xm+ |
| 22 | J4N | NS | NS | T | No | 4768 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr+; Xm+ |
| 23 | J4E | NS | NS | T | No | 4.88 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1.5 | Xr+; Xm |
| 24 | J5W | NS | NS | T | No | 4828 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1.5 | Xr+; Xm |
| 25 | HRK | NS | NS | T | No | 4038 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr+; Xm+ |
| 26 | J62 | NS | NS | T | No | 4887 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1.5 | Xr+; Xm |
| 27 | UNU | NS | S | T | No | 4774 | EL | EL | EL | EL | EL | NT | T | NT | NT | Above_3.16 | 1 | HEPX |
| 28 | THR | NS | NS | NT | No | 4343 | NL | EL | EL | NL | NL | NT | NT | NT | NT | Above_3.16 | 0 | |
| 29 | E61 | NS | NS | T | No | 3398 | EL | NL | NL | EL | EL | T | NT | NT | NT | Below_3.16 | 2.88 | hERG-; rat; Xr+; Xm-; HEPX- |
| 30 | BKH | NS | S | T | No | 4877 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 | 2 | Xr+; Xm-; HEPX |
| 31 | BKK | NS | NS | T | No | 4.79 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 | 2 | Xr+; Xm-; HEPX |
| 32 | TD2 | NS | NS | T | No | 4 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below _3.16 | 1 | Xr+; Xm+ |
| 33 | TGZ | NS | NS | T | No | 4.03 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr+; Xm+ |
| 34 | J1E | NS | NS | T | No | 4585 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr; Xm; Xr+; Xm+ |
| 35 | KP8 | NS | NS | T | No | 4537 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 | 1.5 | Xr+; Xm-; HEPX+ |
| 36 | KOZ | NS | NS | T | No | 4.79 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 | 2 | Xr+; Xm-; HEPX |
| 37 | KPB | NS | NS | T | No | 4511 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 | 1.5 | Xr+; Xm-; HEPX+ |
| 38 | KON | NS | NS | T | No | 4607 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 | 2 | Xr-; Xm-; HEPX |
| 39 | KOE | NS | NS | T | No | 4724 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 | 2 | Xr+; Xm-; HEPX |
| 40 | J0T | NS | NS | T | No | 4585 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr; Xm; Xr+; Xm+ |
| 41 | A6J | NS | NS | NT | No | 3248 | EL | NL | NL | EL | EL | NT | NT | NT | NT | Below_3.16 | 2 | hERG-; Xr+; Xm-; HEPX- |
| 42 | GMK | NS | S | NT | No | 3898 | EL | NL | NL | NL | NL | NT | NT | NT | NT | Above_3.16 | 1.5 | Xr; Xm; hERG-; Xr+; Xm- |
| 43 | 70B | NS | NS | T | No | 4.08 | EL | EL | NL | NL | EL | NT | NT | NT | T | Above_3.16 | 1.5 | Xr; Xm; hERG-; Xr+; Xm- |
| 44 | KOW | NS | NS | T | No | 4.03 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr+; Xm+ |
| 45 | KP5 | NS | NS | T | No | 4011 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | Xr+; Xm+ |
| 46 | KOQ | NS | NS | T | No | 4036 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 1 | hERG; Xr; Xr+; Xm+ |
| 47 | GCU | NS | NS | NT | No | 4024 | EL | EL | NL | EL | EL | NT | NT | NT | NT | Above_3.16 | 1 | Xr+; Xm- |
| 48 | NAG | NS | NS | NT | No | 4147 | EL | EL | EL | EL | EL | NT | NT | NT | NT | Above_3.16 | 2 | Xr+; Xm-; HEPX |
| 49 | NEW1 | NS | NS | T | No | 3.854 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 (71%) | 1.5 | Xr+; Xm+; HEPX+ |
| 50 | NEW2 | NS | NS | T | No | 3.649 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 2 | hERG-; Xr+; Xm-; HEPX- |
| 51 | NEW3 | NS | NS | T | No | 3.916 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 (71%) | 2 | Xr+; Xm+; HEPX |
| 52 | NEW4 | NS | NS | NT | No | 3.589 | EL | NL | EL | EL | NL | NT | NT | NT | NT | Below_3.16 (91%) | 1.5 | hERG-; Xr+; Xm- |
| 53 | NEW5 | NS | NS | NT | No | 3.565 | EL | NL | NL | NL | NL | NT | NT | NT | NT | Above_3.16 (59%) | 1.5 | hERG-; Xr+; Xm- |
| 54 | NEW6 | NS | NS | T | No | 4.022 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 (71%) | 1.5 | Xr+; Xm-; HEPX+ |
| 55 | NEW7 | NS | NS | T | No | 3.779 | EL | EL | NL | EL | EL | NT | NT | NT | T | Below_3.16 | 2 | hERG-; Xr+; Xm-; HEPX- |
| 56 | NEW8 | NS | NS | T | No | 4.078 | EL | EL | EL | EL | EL | NT | NT | NT | T | Below_3.16 (71%) | 2 | Xr+; Xm-; HEPX |