1,2-Cyclohexanedicarboxylic Acid Mono 4-Methyloctyl Ester
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 62.33 % | |
| pkCSM | Low | 0.583 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 82.65 % | ||
| pkCSM | High | 96.565 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 91.23 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.734 logkp (cm/h) | ||
| SwissADME | - | -4.67 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 2.78 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 3.98 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 62.2 % | ||
| pkCSM | Moderate | -0.167 logBB | |||
| SwissADME | Yes | - | |||
| vNN | Yes | - | |||
| CNS permeability | pkCSM | Moderate | -2.427 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.207 | ||
| Plasma protein binding | admetSAR | 79.45 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | Low | -1.022 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | Low | 33.15 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 14.45 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 12.18 % | ||
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 28.23 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 10.52 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 3.87 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 3.18 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 12.17 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | Yes | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 26.03 % | ||
| OATP1B1 inhibitor | admetSAR | High | 92.67 % | ||
| OATP1B3 inhibitor | admetSAR | High | 96.37 % | ||
| MATE1 inhibitor | admetSAR | Low | 5.58 % | ||
| BSEP inhibitor | admetSAR | Low | 16.53 % | ||
| UGT catalysis | admetSAR | High | 67.13 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 7.01 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | Not predicted - | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -3.22959852218628 log(mg/kg) | |
| ProTox | - | Not predicted - | ||
| Acute oral toxicity class | admetSAR | High | 62.41 % | |
| ProTox | Not predicted | - | ||
| Biodegradation | admetSAR | Low | 48.66 % | |
| Toxtree | Not predicted | - | ||
| Carcinogens | admetSAR | Low | 7.52 % | |
| Toxtree | Not predicted | - | ||
| Cramer's rule | Toxtree | Not predicted | - | |
| Cytotoxicity | vNN | No | - | |
| Genotoxic carcinogenity | Toxtree | Not predicted | - | |
| Hepatotoxicity | admetSAR | Low | 49.43 % | |
| pkCSM | No | - | ||
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 18.15 % | |
| 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 | -0.055 log(mg/kg/day) | |
| vNN | - | 123 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Not predicted | - | |
| Oral rat acute toxicity | pkCSM | - | 1.871 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 2.209 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 23.42 % | |
| Skin sensitisation | pkCSM | No | - | |
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