Theophylline
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 87.27 % | |
| pkCSM | Low | 0.623 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 98.13 % | ||
| pkCSM | High | 100 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | Low Bioavailability | 44.3 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.735 logkp (cm/h) | ||
| SwissADME | - | -7.41 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 23.08 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 28.34 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 98.38 % | ||
| pkCSM | Moderate | -0.338 logBB | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CNS permeability | pkCSM | No | -3.065 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.736 | ||
| Plasma protein binding | admetSAR | 88.12 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | High | 0.842 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 75.48 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | High | 86.79 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | High | 61.82 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 43.01 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 14.66 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 21.43 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | High | 88.6 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | High | 67.98 % | ||
| pkCSM | No | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 9.91 % | ||
| OATP1B1 inhibitor | admetSAR | High | 97.36 % | ||
| OATP1B3 inhibitor | admetSAR | High | 97.48 % | ||
| MATE1 inhibitor | admetSAR | Low | 10.11 % | ||
| BSEP inhibitor | admetSAR | High | 86.21 % | ||
| UGT catalysis | admetSAR | Low | 15.75 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 33.51 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 0.304 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -2.96073484420776 log(mg/kg) | |
| ProTox | - | 150 mg/kg | ||
| Acute oral toxicity class | admetSAR | High | 85.79 % | |
| ProTox | 3 | - | ||
| Biodegradation | admetSAR | Low | 5.82 % | |
| Toxtree | Class 2 (persistent chemical) | - | ||
| Carcinogens | admetSAR | Low | 34.38 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | High (Class III) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | No | - | |
| Hepatotoxicity | admetSAR | High | 52.84 % | |
| pkCSM | Yes | - | ||
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 29.6 % | |
| 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 | -0.162 log(mg/kg/day) | |
| vNN | - | 521 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Yes | - | |
| Oral rat acute toxicity | pkCSM | - | 2.308 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 0.581 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | High | 89.74 % | |
| Skin sensitisation | pkCSM | No | - | |
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