Hexabromocyclododecane
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 96.74 % | |
| pkCSM | High | 1.245 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 98.27 % | ||
| pkCSM | High | 88.981 % | |||
| SwissADME | Low | - | |||
| Human Oral Bioavailability | admetSAR | Low Bioavailability | 0.4403679668903351 % | ||
| Log Kp (Skin permeation) | pkCSM | Low | -2.002 cm/h | ||
| SwissADME | - | -5.17 cm/s | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 7.85 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 39.11 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 94.62 % | ||
| pkCSM | Yes | 0.616 logBB | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| CNS permeability | pkCSM | Moderate | -2.202 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.119 | ||
| Plasma protein binding | admetSAR | 91.83 % | High | ||
| Steady state volume of distribution (VDss) | pkCSM | Moderate | 0.365 L/kg | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 92.29 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | High | 97.34 % | ||
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | High | 79.96 % | ||
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 41.57 % | ||
| CYP2D6 inhibitor | admetSAR | High | 53.5 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 29.4 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 28.94 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 41.76 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | Yes | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 19.11 % | ||
| OATP1B1 inhibitor | admetSAR | High | 95.05 % | ||
| OATP1B3 inhibitor | admetSAR | High | 95.55 % | ||
| MATE1 inhibitor | admetSAR | Low | 13.69 % | ||
| BSEP inhibitor | admetSAR | ||||
| UGT catalysis | admetSAR | Low | 35.24 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 26.45 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | Not predicted - | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -3.30575942993164 log(mg/kg) | |
| ProTox | - | Not predicted - | ||
| Acute oral toxicity class | admetSAR | High | 51.82 % | |
| ProTox | Not predicted | - | ||
| Biodegradation | admetSAR | Low | 6.94 % | |
| Toxtree | Not predicted | - | ||
| Carcinogens | admetSAR | Low | 0.29596546292305 | |
| Toxtree | Not predicted | - | ||
| Cramer's rule | Toxtree | Not predicted | - | |
| Cytotoxicity | vNN | No | - | |
| Genotoxic carcinogenity | Toxtree | Not predicted | - | |
| Hepatotoxicity | admetSAR | High | 0.559905767440796 | |
| pkCSM | No | - | ||
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 25.96 % | |
| 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 | 0.18 log(mg/kg/day) | |
| vNN | - | 258 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Not predicted | - | |
| Oral rat acute toxicity | pkCSM | - | 2.356 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 0.314 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 12.05 % | |
| Skin sensitisation | pkCSM | Yes | - | |
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