2,3-Bis(4-hydroxyphenyl)-propionitrile
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 75.23 % | |
| pkCSM | Low | 0.876 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 93.8 % | ||
| pkCSM | High | 91.904 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | Low Bioavailability | 13.17 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.709 logkp (cm/h) | ||
| SwissADME | - | -5.73 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 7.2 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 27.74 % | ||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 69.54 % | ||
| pkCSM | Moderate | 0.032 logBB | |||
| SwissADME | Yes | - | |||
| vNN | No Prediction | - | |||
| CNS permeability | pkCSM | Moderate | -2.032 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.14 | ||
| Plasma protein binding | admetSAR | 89.1 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | Moderate | 0.318 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 85.75 % | |
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | High | 85.7 % | ||
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 inhibitor | admetSAR | High | 75.44 % | ||
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 substrate | admetSAR | Low | 25.07 % | ||
| CYP2D6 inhibitor | admetSAR | High | 50.23 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 18.02 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 36.23 % | ||
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 28.66 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 26.99 % | ||
| OATP1B1 inhibitor | admetSAR | High | 89.12 % | ||
| OATP1B3 inhibitor | admetSAR | High | 90.21 % | ||
| MATE1 inhibitor | admetSAR | Low | 27.26 % | ||
| BSEP inhibitor | admetSAR | High | 72.48 % | ||
| UGT catalysis | admetSAR | High | 79.67 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 24.15 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 0.153 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -2.87263965606689 log(mg/kg) | |
| ProTox | - | 1830 mg/kg | ||
| Acute oral toxicity class | admetSAR | High | 84.16 % | |
| ProTox | 4 | - | ||
| Biodegradation | admetSAR | Low | 18.24 % | |
| Toxtree | Class 2 (persistent chemical) | - | ||
| Carcinogens | admetSAR | High | 50.43 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | High (Class III) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | No | - | |
| Hepatotoxicity | admetSAR | Low | 33.85 % | |
| pkCSM | No | - | ||
| vNN | NoPrediction | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 8.64 % | |
| 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 | 0.514 log(mg/kg/day) | |
| vNN | - | 987 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 2.402 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.82 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | High | 68.57 % | |
| Skin sensitisation | pkCSM | No | - | |
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