4-Nitrotoluene
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 92.38 % | |
| pkCSM | High | 1.292 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 91.49 % | ||
| pkCSM | High | 93.184 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 78.61 % | ||
| Log Kp (Skin permeation) | pkCSM | Low | -2.124 logkp (cm/h) | ||
| SwissADME | - | -5.45 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 12.54 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 3.48 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 97.55 % | ||
| pkCSM | Moderate | 0.167 logBB | |||
| SwissADME | Yes | - | |||
| vNN | Yes | - | |||
| CNS permeability | pkCSM | Yes | -1.454 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.21 | ||
| Plasma protein binding | admetSAR | 70.42 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | Moderate | 0.316 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | Low | 36.12 % | |
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 28.13 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 16.4 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 34.18 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 9.26 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 39.88 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 1.23 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | High | 54.45 % | ||
| pkCSM | No | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 11.07 % | ||
| OATP1B1 inhibitor | admetSAR | High | 98.7 % | ||
| OATP1B3 inhibitor | admetSAR | High | 98.85 % | ||
| MATE1 inhibitor | admetSAR | Low | 6.59 % | ||
| BSEP inhibitor | admetSAR | Low | 19.69 % | ||
| UGT catalysis | admetSAR | Low | 2.79 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 19.54 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 0.272 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -3.58733797073364 log(mg/kg) | |
| ProTox | - | 1231 mg/kg | ||
| Acute oral toxicity class | admetSAR | High | 55.73 % | |
| ProTox | 4 | - | ||
| Biodegradation | admetSAR | Low | 30.23 % | |
| Toxtree | Class 2 (persistent chemical) | - | ||
| Carcinogens | admetSAR | High | 68.03 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | High (Class III) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | Yes | - | |
| Hepatotoxicity | admetSAR | High | 81.94 % | |
| pkCSM | No | - | ||
| vNN | Yes | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 33.43 % | |
| 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 | No | - | |
| Maximum Recommended Tolerated Dose (MRTD) | pkCSM | High | 0.785 log(mg/kg/day) | |
| vNN | - | 51 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 2.281 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.893 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 15.66 % | |
| Skin sensitisation | pkCSM | Yes | - | |
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