2,3,3',4,4',5-Hexachlorobiphenyl
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 84.39 % | |
| pkCSM | High | 1.674 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 94.02 % | ||
| pkCSM | High | 85.598 % | |||
| SwissADME | Low | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 60.11 % | ||
| Log Kp (Skin permeation) | pkCSM | Low | -2.18 logkp (cm/h) | ||
| SwissADME | - | -3.11 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 5.93 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 38.06 % | ||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 93.89 % | ||
| pkCSM | Moderate | 0.263 logBB | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CNS permeability | pkCSM | Yes | -1.187 logPS | ||
| Fraction unbound in human | pkCSM | - | 0 | ||
| Plasma protein binding | admetSAR | 99.18 % | High | ||
| Steady state volume of distribution (VDss) | pkCSM | High | 0.61 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 77.13 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 43.22 % | ||
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 24.41 % | ||
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 substrate | admetSAR | High | 71.5 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 14.48 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2D6 substrate | admetSAR | Low | 32.72 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 3.21 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | High | 80.39 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 37.27 % | ||
| OATP1B1 inhibitor | admetSAR | High | 85.35 % | ||
| OATP1B3 inhibitor | admetSAR | High | 91.46 % | ||
| MATE1 inhibitor | admetSAR | Low | 10.44 % | ||
| BSEP inhibitor | admetSAR | High | 83.67 % | ||
| UGT catalysis | admetSAR | Low | 6.71 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 19.58 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 0.49 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -1.99467206001282 log(mg/kg) | |
| ProTox | - | 4550 mg/kg | ||
| Acute oral toxicity class | admetSAR | High | 74.84 % | |
| ProTox | 5 | - | ||
| Biodegradation | admetSAR | Low | 5.85 % | |
| Toxtree | Class 2 (persistent chemical) | - | ||
| Carcinogens | admetSAR | High | 56.36 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | High (Class III) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | No | - | |
| Hepatotoxicity | admetSAR | High | 71.1 % | |
| pkCSM | No | - | ||
| vNN | NoPrediction | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | High | 77.11 % | |
| 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 | High | 0.617 log(mg/kg/day) | |
| vNN | - | NoPrediction | ||
| Non-Genotoxic carcinogenicity | Toxtree | Yes | - | |
| Oral rat acute toxicity | pkCSM | - | 2.841 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 0.538 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 44.46 % | |
| Skin sensitisation | pkCSM | Yes | - | |
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