2,2-Bis(2-hydroxy-5-biphenylyl)propane
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 77.5 % | |
| pkCSM | Low | 0.853 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 94.2 % | ||
| pkCSM | High | 91.998 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | Low Bioavailability | 20.16 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.735 logkp (cm/h) | ||
| SwissADME | - | -3.47 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 9.98 % | |
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | Yes | - | |||
| P-glycoprotein inhibitor | admetSAR | High | 59.63 % | ||
| vNN | Yes | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | Yes | - | ||
| Blood Brain Barrier | admetSAR | High | 69.24 % | ||
| pkCSM | Moderate | -0.024 logBB | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| CNS permeability | pkCSM | Yes | -1.33 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.208 | ||
| Plasma protein binding | admetSAR | 105.99 % | High | ||
| Steady state volume of distribution (VDss) | pkCSM | Low | -1.064 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 79.7 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | High | 55.6 % | ||
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | High | 50.56 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 33.34 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 15.1 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 15.09 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 5.09 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | High | 53.35 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | Yes | - | ||
| OATP2B1 inhibitor | admetSAR | High | 53.67 % | ||
| OATP1B1 inhibitor | admetSAR | High | 78.14 % | ||
| OATP1B3 inhibitor | admetSAR | High | 77.9 % | ||
| MATE1 inhibitor | admetSAR | Low | 23.94 % | ||
| BSEP inhibitor | admetSAR | High | 88.55 % | ||
| UGT catalysis | admetSAR | High | 72.34 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 23.75 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | Not predicted - | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -3.5315408706665 log(mg/kg) | |
| ProTox | - | Not predicted - | ||
| Acute oral toxicity class | admetSAR | Low | 17.13 % | |
| ProTox | Not predicted | - | ||
| Biodegradation | admetSAR | Low | 17.04 % | |
| Toxtree | Not predicted | - | ||
| Carcinogens | admetSAR | Low | 44.17 % | |
| Toxtree | Not predicted | - | ||
| Cramer's rule | Toxtree | Not predicted | - | |
| Cytotoxicity | vNN | No | - | |
| Genotoxic carcinogenity | Toxtree | Not predicted | - | |
| Hepatotoxicity | admetSAR | High | 54.88 % | |
| pkCSM | No | - | ||
| vNN | Yes | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | High | 86.67 % | |
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor I | pkCSM | No | - | |
| Human Ether-a-go-go-Related Gene Inhibitor II | pkCSM | Yes | - | |
| Mitochondrial Membrane Potential (MMP) | vNN | Yes | - | |
| Maximum Recommended Tolerated Dose (MRTD) | pkCSM | High | 0.503 log(mg/kg/day) | |
| vNN | - | 183 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Not predicted | - | |
| Oral rat acute toxicity | pkCSM | - | 3.069 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.433 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 18.34 % | |
| Skin sensitisation | pkCSM | No | - | |
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