Simazine
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 95.92 % | |
| pkCSM | Low | 0.796 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 98.88 % | ||
| pkCSM | High | 92.144 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 70.1 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -3.162 logkp (cm/h) | ||
| SwissADME | - | -5.98 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 2.77 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 1.76 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 98.73 % | ||
| pkCSM | Moderate | -0.321 logBB | |||
| SwissADME | Yes | - | |||
| vNN | No Prediction | - | |||
| CNS permeability | pkCSM | No | -3.065 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.669 | ||
| Plasma protein binding | admetSAR | 66.31 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | Moderate | -0.067 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 94.32 % | |
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | No Prediction | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 36.61 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 7.4 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 substrate | admetSAR | Low | 18.52 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 11.17 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2D6 substrate | admetSAR | Low | 29.08 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 2.64 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 31.34 % | ||
| pkCSM | No | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 5.78 % | ||
| OATP1B1 inhibitor | admetSAR | High | 99.22 % | ||
| OATP1B3 inhibitor | admetSAR | High | 99.49 % | ||
| MATE1 inhibitor | admetSAR | Low | 5.24 % | ||
| BSEP inhibitor | admetSAR | Low | 15.42 % | ||
| UGT catalysis | admetSAR | Low | 6.69 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 20.28 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 0.103 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -2.4538426399231 log(mg/kg) | |
| ProTox | - | 672 mg/kg | ||
| Acute oral toxicity class | admetSAR | High | 96.96 % | |
| ProTox | 4 | - | ||
| Biodegradation | admetSAR | Low | 20.28 % | |
| Toxtree | Class 2 (persistent chemical) | - | ||
| Carcinogens | admetSAR | High | 52.38 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | High (Class III) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | Yes | - | |
| Hepatotoxicity | admetSAR | High | 76.07 % | |
| pkCSM | Yes | - | ||
| vNN | Yes | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 23.94 % | |
| vNN | NoPrediction | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor I | pkCSM | No | - | |
| Human Ether-a-go-go-Related Gene Inhibitor II | pkCSM | No | - | |
| Mitochondrial Membrane Potential (MMP) | vNN | No | - | |
| Maximum Recommended Tolerated Dose (MRTD) | pkCSM | High | 1.023 log(mg/kg/day) | |
| vNN | - | NoPrediction | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 2.515 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 0.74 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | High | 63.5 % | |
| Skin sensitisation | pkCSM | No | - | |
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