Octane
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | Yes | - | |
| pkCSM | High | 1.382 cm/s | |||
| Human Intestinal Absorption | admetSAR | Yes | - | ||
| pkCSM | High | 93.795 % | |||
| SwissADME | Low | - | |||
| Human Oral Bioavailability | admetSAR | Yes | - | ||
| Log Kp (Skin permeation) | pkCSM | Low | -0.999 cm/h | ||
| SwissADME | - | -3.32 cm/s | |||
| Distribution | P-glycoprotein substrate | admetSAR | No | - | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| 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 | 0.788 logBB | |||
| SwissADME | Yes | - | |||
| vNN | Yes | - | |||
| CNS permeability | pkCSM | Yes | -1.853 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.415 | ||
| Plasma protein binding | admetSAR | High | 0.972 | ||
| Subcellular localization | admetSAR | Lysosomes | - | ||
| Steady state volume of distribution (VDss) | pkCSM | Moderate | 0.36 L/Kg | ||
| Metabolism | 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 | No | - | |||
| 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 | - | |||
| CYP3A4 substrate | admetSAR | No | - | ||
| 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 | Yes | - | ||
| MATE1 inhibitor | admetSAR | No | - | ||
| BSEP inhibitor | admetSAR | No | - | ||
| UGT catalysis | admetSAR | No | - | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | No | - | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 1.53 ml/min/kg | ||
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| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | 1.284 kg/mol | |
| ProTox | - | 154 mg/kg | ||
| Acute oral toxicity class | admetSAR | III | - | |
| ProTox | 3 | - | ||
| Biodegradation | admetSAR | Yes | - | |
| Toxtree | Class 3 (unknown biodegradability) | - | ||
| Carcinogenicity (Three class) | admetSAR | Non-required | - | |
| Carcinogens | admetSAR | Yes | - | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | Low (Class I) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | No | - | |
| Hepatotoxicity | admetSAR | No | - | |
| pkCSM | No | - | ||
| vNN | No | - | ||
| 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 | High | 0.644 mg/kg/day | |
| vNN | - | NoPrediction mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 1.735 mol/kg (LD50) | |
| pkCSM | - | 2.443 mg/kg_bw/day (LOAEL) | ||
| Micronucleus | admetSAR | No | - | |
| Skin sensitisation | pkCSM | No | - | |
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| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | 1.284 kg/mol | |
| ProTox | - | 154 mg/kg | ||
| Acute oral toxicity class | admetSAR | III | - | |
| ProTox | 3 | - | ||
| Biodegradation | admetSAR | Yes | - | |
| Toxtree | Class 3 (unknown biodegradability) | - | ||
| Carcinogenicity (Three class) | admetSAR | Non-required | - | |
| Carcinogens | admetSAR | Yes | - | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | Low (Class I) | - | |
| Cytotoxicity | vNN | No Prediction | - | |
| Genotoxic carcinogenity | Toxtree | No | - | |
| Hepatotoxicity | admetSAR | No | - | |
| pkCSM | No | - | ||
| vNN | No | - | ||
| 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 | High | 0.644 mg/kg/day | |
| vNN | - | No Prediction mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 1.735 mol/kg (LD50) | |
| pkCSM | - | 2.443 mg/kg_bw/day (LOAEL) | ||
| Micronucleus | admetSAR | No | - | |
| Skin sensitisation | pkCSM | No | - | |
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