3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
| Predicted Absorption properties | |||
|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value |
| Caco-2 permeability | admetSAR | Yes | - |
| pkCSM | High | 1.515 cm/s | |
| Human Intestinal Absorption | admetSAR | Yes | - |
| pkCSM | High | 95.38 % | |
| SwissADME | High | - | |
| Human Oral Bioavailability | admetSAR | Yes | - |
| Log Kp (Skin permeation) | pkCSM | Low | -1.684 cm/h |
| SwissADME | - | -4.56 cm/s | |
| Predicted Distribution properties | |||
|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value |
| P-glycoprotein substrate | admetSAR | No | - |
| pkCSM | No | - | |
| SwissADME | No | - | |
| vNN | No Prediction | - | |
| P-glycoprotein inhibitor | admetSAR | No | - |
| vNN | No Prediction | - | |
| P-glycoprotein inhibitor I | pkCSM | No | - |
| P-glycoprotein inhibitor II | pkCSM | No | - |
| Blood Brain Barrier | admetSAR | Yes | - |
| pkCSM | Yes | 0.59 logBB | |
| SwissADME | Yes | - | |
| vNN | No Prediction | - | |
| CNS permeability | pkCSM | Moderate | -2.35 logPS |
| Fraction unbound in human | pkCSM | - | 0.35 |
| Plasma protein binding | admetSAR | 100% | 1.054 |
| Subcellular localization | admetSAR | Lysosomes | - |
| Steady state volume of distribution (VDss) | pkCSM | Moderate | 0.341 L/Kg |
| Predicted Metabolism properties | |||
|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value |
| CYP1A2 inhibitor | admetSAR | No | |
| pkCSM | No | - | |
| SwissADME | No | - | |
| vNN | No Prediction | - | |
| CYP2C19 inhibitor | admetSAR | No | - |
| pkCSM | No | - | |
| SwissADME | No | - | |
| vNN | No Prediction | - | |
| CYP2C9 inhibitor | admetSAR | No | - |
| pkCSM | No | - | |
| SwissADME | Yes | - | |
| vNN | No Prediction | - | |
| CYP2C9 substrate | admetSAR | No | - |
| CYP2D6 inhibitor | admetSAR | No | - |
| pkCSM | No | - | |
| SwissADME | No | - | |
| vNN | No Prediction | - | |
| CYP2D6 substrate | admetSAR | No | - |
| pkCSM | No | - | |
| CYP3A4 inhibitor | admetSAR | No | - |
| pkCSM | No | - | |
| SwissADME | No | - | |
| vNN | No Prediction | - | |
| CYP3A4 substrate | admetSAR | Yes | - |
| pkCSM | No | - | |
| CYP inhibitory promiscuity | admetSAR | No | - |
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - |
| OATP2B1 inhibitor | admetSAR | No | - |
| OATP1B1 inhibitor | admetSAR | Yes | - |
| OATP1B3 inhibitor | admetSAR | No | - |
| MATE1 inhibitor | admetSAR | 0.8 | - |
| BSEP inhibitor | admetSAR | No | - |
| UGT catalysis | admetSAR | No | - |
| Predicted Excretion properties | |||
|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value |
| Renal OCT2 inhibitor | admetSAR | No | - |
| Renal OCT2 substrate | pkCSM | No | - |
| Total clearance | pkCSM | - | 1.306 ml/min/kg |
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| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | 2.058 kg/mol | |
| Acute oral toxicity class | admetSAR | III | - | |
| Biodegradation | admetSAR | No | - | |
| Toxtree | Class 2 (persistent chemical) | - | ||
| Carcinogenicity (Three class) | admetSAR | Non-required | - | |
| Carcinogens | admetSAR | No | - | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | Low (Class I) | - | |
| Cytotoxicity | vNN | No Prediction | - | |
| Genotoxic carcinogenity | Toxtree | Yes | - | |
| Hepatotoxicity | admetSAR | No | - | |
| pkCSM | No | - | ||
| vNN | No Prediction | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | No | ||
| 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 | 0.355 mg/kg/day | |
| vNN | - | 19 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 1.657 mol/kg (LD50) | |
| pkCSM | - | 1.219 mg/kg_bw/day (LOAEL) | ||
| Micronucleus | admetSAR | No | - | |
| Skin sensitisation | pkCSM | Yes | - | |
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