1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 97.1 % | |
| pkCSM | High | 1.51 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 98.49 % | ||
| pkCSM | High | 95.147 % | |||
| SwissADME | Low | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 69.63 % | ||
| Log Kp (Skin permeation) | pkCSM | Low | -1.548 logkp (cm/h) | ||
| SwissADME | - | -5.43 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 31.65 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 8.82 % | ||
| vNN | Yes | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 98.5 % | ||
| pkCSM | Yes | 0.651 logBB | |||
| SwissADME | Yes | - | |||
| vNN | Yes | - | |||
| CNS permeability | pkCSM | Yes | -1.615 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.385 | ||
| Plasma protein binding | admetSAR | 49.78 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | High | 1.039 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | Low | 37.98 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 8.55 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 1.54 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 30.49 % | ||
| CYP2D6 inhibitor | admetSAR | High | 78.2 % | ||
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | High | 87.56 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 1.28 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | High | 59.59 % | ||
| pkCSM | No | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | Yes | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 4.68 % | ||
| OATP1B1 inhibitor | admetSAR | High | 99.19 % | ||
| OATP1B3 inhibitor | admetSAR | High | 99.58 % | ||
| MATE1 inhibitor | admetSAR | Low | 8.03 % | ||
| BSEP inhibitor | admetSAR | Low | 24.82 % | ||
| UGT catalysis | admetSAR | Low | 27.3 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | High | 54.01 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | Not predicted - | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -2.39902019500732 log(mg/kg) | |
| ProTox | - | Not predicted - | ||
| Acute oral toxicity class | admetSAR | High | 99.05 % | |
| ProTox | Not predicted | - | ||
| Biodegradation | admetSAR | Low | 20.52 % | |
| Toxtree | Not predicted | - | ||
| Carcinogens | admetSAR | Low | 34.33 % | |
| Toxtree | Not predicted | - | ||
| Cramer's rule | Toxtree | Not predicted | - | |
| Cytotoxicity | vNN | No | - | |
| Genotoxic carcinogenity | Toxtree | Not predicted | - | |
| Hepatotoxicity | admetSAR | Low | 36.23 % | |
| pkCSM | Yes | - | ||
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | High | 66.37 % | |
| 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 | 0.336 log(mg/kg/day) | |
| vNN | - | 60 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Not predicted | - | |
| Oral rat acute toxicity | pkCSM | - | 2.479 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.627 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 27.74 % | |
| Skin sensitisation | pkCSM | Yes | - | |
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