Octane
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 95.06 % | |
| pkCSM | High | 1.382 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 94.09 % | ||
| pkCSM | High | 93.795 % | |||
| SwissADME | Low | - | |||
| Human Oral Bioavailability | admetSAR | Low Bioavailability | 26.32 % | ||
| Log Kp (Skin permeation) | pkCSM | Low | -0.999 logkp (cm/h) | ||
| SwissADME | - | -3.32 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 8.9 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 7.3 % | ||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 98.26 % | ||
| 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 | 90.38 % | High | ||
| Steady state volume of distribution (VDss) | pkCSM | Moderate | 0.36 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | Low | 49.35 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C19 inhibitor | admetSAR | High | 66.52 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 19.29 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 substrate | admetSAR | Low | 9.28 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 18.29 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2D6 substrate | admetSAR | Low | 7.69 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 1.51 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 10.15 % | ||
| pkCSM | No | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 16.09 % | ||
| OATP1B1 inhibitor | admetSAR | High | 97.26 % | ||
| OATP1B3 inhibitor | admetSAR | High | 97.35 % | ||
| MATE1 inhibitor | admetSAR | Low | 4.65 % | ||
| BSEP inhibitor | admetSAR | High | 59.26 % | ||
| UGT catalysis | admetSAR | Low | 5.3 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 31.13 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 1.53 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -3.64056873321533 log(mg/kg) | |
| ProTox | - | 154 mg/kg | ||
| Acute oral toxicity class | admetSAR | Low | 11.62 % | |
| ProTox | 3 | - | ||
| Biodegradation | admetSAR | High | 59.96 % | |
| Toxtree | Class 3 (unknown biodegradability) | - | ||
| Carcinogens | admetSAR | Low | 33.98 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | Low (Class I) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | No | - | |
| Hepatotoxicity | admetSAR | High | 59.04 % | |
| pkCSM | No | - | ||
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 42.63 % | |
| 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 log(mg/kg/day) | |
| vNN | - | NoPrediction | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 1.735 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 2.443 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 0.82 % | |
| Skin sensitisation | pkCSM | No | - | |
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