1-Methyl-3-isobutylxanthine
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 90.53 % | |
| pkCSM | Low | 0.748 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 98.12 % | ||
| pkCSM | High | 97.55 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 85.47 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.735 logkp (cm/h) | ||
| SwissADME | - | -6.62 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 8.4 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 6.64 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 98.49 % | ||
| pkCSM | Moderate | -0.183 logBB | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CNS permeability | pkCSM | No | -3.011 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.692 | ||
| Plasma protein binding | admetSAR | 55.67 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | High | 0.942 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | Low | 47.92 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 15.1 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 9.87 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | High | 55.47 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 1.36 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 38.65 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 3.2 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| CYP3A4 substrate | admetSAR | High | 63.07 % | ||
| pkCSM | No | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 4.55 % | ||
| OATP1B1 inhibitor | admetSAR | High | 99.34 % | ||
| OATP1B3 inhibitor | admetSAR | High | 99.66 % | ||
| MATE1 inhibitor | admetSAR | Low | 6.65 % | ||
| BSEP inhibitor | admetSAR | Low | 15.48 % | ||
| UGT catalysis | admetSAR | Low | 14.57 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 19.4 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 0.348 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -2.74873113632202 log(mg/kg) | |
| ProTox | - | 129 mg/kg | ||
| Acute oral toxicity class | admetSAR | High | 89.31 % | |
| ProTox | 3 | - | ||
| Biodegradation | admetSAR | Low | 20.63 % | |
| Toxtree | Class 2 (persistent chemical) | - | ||
| Carcinogens | admetSAR | Low | 48.0 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | High (Class III) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | No | - | |
| Hepatotoxicity | admetSAR | High | 80.71 % | |
| pkCSM | Yes | - | ||
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 16.86 % | |
| vNN | Yes | - | ||
| 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 | -0.136 log(mg/kg/day) | |
| vNN | - | 641 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Yes | - | |
| Oral rat acute toxicity | pkCSM | - | 2.645 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 0.569 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | High | 93.88 % | |
| Skin sensitisation | pkCSM | No | - | |
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