Sitagliptin
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | Low | 14.72 % | |
| pkCSM | High | 1.476 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 89.37 % | ||
| pkCSM | High | 90.117 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 74.88 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -3.058 logkp (cm/h) | ||
| SwissADME | - | -8.29 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | High | 57.03 % | |
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | Yes | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 2.3 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 59.08 % | ||
| pkCSM | No | -1.56 logBB | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CNS permeability | pkCSM | No | -3.429 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.252 | ||
| Plasma protein binding | admetSAR | 53.7 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | Low | -0.156 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | Low | 2.82 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 7.75 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 6.07 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 23.28 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 6.1 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 15.36 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 3.54 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 40.9 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | Yes | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 7.1 % | ||
| OATP1B1 inhibitor | admetSAR | High | 97.95 % | ||
| OATP1B3 inhibitor | admetSAR | High | 99.18 % | ||
| MATE1 inhibitor | admetSAR | Low | 3.86 % | ||
| BSEP inhibitor | admetSAR | Low | 11.94 % | ||
| UGT catalysis | admetSAR | High | 88.91 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 13.06 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | Not predicted - | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -3.21077823638916 log(mg/kg) | |
| ProTox | - | Not predicted - | ||
| Acute oral toxicity class | admetSAR | Low | 48.81 % | |
| ProTox | Not predicted | - | ||
| Biodegradation | admetSAR | Low | 8.11 % | |
| Toxtree | Not predicted | - | ||
| Carcinogens | admetSAR | Low | 19.83 % | |
| Toxtree | Not predicted | - | ||
| Cramer's rule | Toxtree | Not predicted | - | |
| Cytotoxicity | vNN | No | - | |
| Genotoxic carcinogenity | Toxtree | Not predicted | - | |
| Hepatotoxicity | admetSAR | High | 59.95 % | |
| pkCSM | Yes | - | ||
| vNN | Yes | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 0.85 % | |
| 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 | 0.307 log(mg/kg/day) | |
| vNN | - | 195 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Not predicted | - | |
| Oral rat acute toxicity | pkCSM | - | 3.135 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.056 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | High | 71.46 % | |
| Skin sensitisation | pkCSM | No | - | |
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