4,4'-Methylenebis(2,6-dimethylphenol)
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 88.78 % | |
| pkCSM | High | 1.366 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 95.74 % | ||
| pkCSM | High | 91.621 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | Low Bioavailability | 25.08 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.698 logkp (cm/h) | ||
| SwissADME | - | -4.56 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 12.84 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 44.23 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 69.02 % | ||
| pkCSM | Moderate | 0.208 logBB | |||
| SwissADME | Yes | - | |||
| vNN | Yes | - | |||
| CNS permeability | pkCSM | Yes | -1.723 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.095 | ||
| Plasma protein binding | admetSAR | 91.22 % | High | ||
| Steady state volume of distribution (VDss) | pkCSM | High | 0.619 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 90.71 % | |
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | High | 88.57 % | ||
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | High | 73.7 % | ||
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 23.58 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 47.89 % | ||
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 17.54 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 40.09 % | ||
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 32.84 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | Yes | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 31.73 % | ||
| OATP1B1 inhibitor | admetSAR | High | 83.79 % | ||
| OATP1B3 inhibitor | admetSAR | High | 85.22 % | ||
| MATE1 inhibitor | admetSAR | Low | 26.88 % | ||
| BSEP inhibitor | admetSAR | High | 84.8 % | ||
| UGT catalysis | admetSAR | High | 78.68 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 24.31 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | Not predicted - | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -3.14777708053589 log(mg/kg) | |
| ProTox | - | Not predicted - | ||
| Acute oral toxicity class | admetSAR | High | 57.26 % | |
| ProTox | Not predicted | - | ||
| Biodegradation | admetSAR | Low | 11.32 % | |
| Toxtree | Not predicted | - | ||
| Carcinogens | admetSAR | Low | 38.79 % | |
| Toxtree | Not predicted | - | ||
| Cramer's rule | Toxtree | Not predicted | - | |
| Cytotoxicity | vNN | No | - | |
| Genotoxic carcinogenity | Toxtree | Not predicted | - | |
| Hepatotoxicity | admetSAR | High | 53.75 % | |
| pkCSM | No | - | ||
| vNN | Yes | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 32.79 % | |
| 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 | Low | 0.417 log(mg/kg/day) | |
| vNN | - | 130 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Not predicted | - | |
| Oral rat acute toxicity | pkCSM | - | 2.421 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.631 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 24.72 % | |
| Skin sensitisation | pkCSM | No | - | |
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