Trinitrotoluene
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 71.68 % | |
| pkCSM | Low | -0.28 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 88.35 % | ||
| pkCSM | High | 87.653 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 88.36 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.672 logkp (cm/h) | ||
| SwissADME | - | -6.55 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 5.72 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 28.07 % | ||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 78.63 % | ||
| pkCSM | Moderate | -0.939 logBB | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CNS permeability | pkCSM | Moderate | -2.555 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.028 | ||
| Plasma protein binding | admetSAR | 70.47 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | High | 0.52 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 65.93 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 33.17 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 22.19 % | ||
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | High | 58.52 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 12.19 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 31.15 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 4.74 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | High | 62.23 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 21.56 % | ||
| OATP1B1 inhibitor | admetSAR | High | 91.43 % | ||
| OATP1B3 inhibitor | admetSAR | High | 95.49 % | ||
| MATE1 inhibitor | admetSAR | Low | 13.25 % | ||
| BSEP inhibitor | admetSAR | Low | 34.92 % | ||
| UGT catalysis | admetSAR | Low | 15.63 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 8.45 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 0.502 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -2.90144109725952 log(mg/kg) | |
| ProTox | - | 197 mg/kg | ||
| Acute oral toxicity class | admetSAR | High | 83.1 % | |
| ProTox | 3 | - | ||
| Biodegradation | admetSAR | Low | 12.67 % | |
| Toxtree | Class 2 (persistent chemical) | - | ||
| Carcinogens | admetSAR | High | 58.58 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | High (Class III) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | Yes | - | |
| Hepatotoxicity | admetSAR | High | 85.91 % | |
| pkCSM | Yes | - | ||
| vNN | Yes | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 27.13 % | |
| vNN | No | - | ||
| 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 | Yes | - | |
| Maximum Recommended Tolerated Dose (MRTD) | pkCSM | Low | -0.476 log(mg/kg/day) | |
| vNN | - | 166 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 2.52 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.218 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | High | 86.67 % | |
| Skin sensitisation | pkCSM | Yes | - | |
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