7,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 72.7 % | |
| pkCSM | High | 1.209 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 96.44 % | ||
| pkCSM | High | 96.075 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | Low Bioavailability | 48.57 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.747 logkp (cm/h) | ||
| SwissADME | - | -6.11 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 23.57 % | |
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor | admetSAR | High | 78.99 % | ||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | Yes | - | ||
| Blood Brain Barrier | admetSAR | High | 85.37 % | ||
| pkCSM | Yes | 0.658 logBB | |||
| SwissADME | Yes | - | |||
| vNN | No Prediction | - | |||
| CNS permeability | pkCSM | Yes | -1.839 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.04 | ||
| Plasma protein binding | admetSAR | 96.37 % | High | ||
| Steady state volume of distribution (VDss) | pkCSM | Low | -0.236 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 93.36 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 26.95 % | ||
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 17.53 % | ||
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2C9 substrate | admetSAR | Low | 17.83 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 14.27 % | ||
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | No Prediction | - | |||
| CYP2D6 substrate | admetSAR | Low | 16.19 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 33.1 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP3A4 substrate | admetSAR | Low | 27.86 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 29.98 % | ||
| OATP1B1 inhibitor | admetSAR | High | 89.02 % | ||
| OATP1B3 inhibitor | admetSAR | High | 91.64 % | ||
| MATE1 inhibitor | admetSAR | Low | 24.34 % | ||
| BSEP inhibitor | admetSAR | High | 80.58 % | ||
| UGT catalysis | admetSAR | Low | 41.14 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 19.16 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | -0.05 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -2.82515811920166 log(mg/kg) | |
| ProTox | - | 595 mg/kg | ||
| Acute oral toxicity class | admetSAR | High | 77.37 % | |
| ProTox | 4 | - | ||
| Biodegradation | admetSAR | Low | 7.81 % | |
| Toxtree | Class 2 (persistent chemical) | - | ||
| Carcinogens | admetSAR | High | 90.37 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | High (Class III) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | Yes | - | |
| Hepatotoxicity | admetSAR | High | 77.72 % | |
| pkCSM | No | - | ||
| vNN | NoPrediction | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | High | 73.64 % | |
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor I | pkCSM | No | - | |
| Human Ether-a-go-go-Related Gene Inhibitor II | pkCSM | Yes | - | |
| Mitochondrial Membrane Potential (MMP) | vNN | NoPrediction | - | |
| Maximum Recommended Tolerated Dose (MRTD) | pkCSM | Low | 0.223 log(mg/kg/day) | |
| vNN | - | NoPrediction | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 2.369 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.793 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | High | 92.98 % | |
| Skin sensitisation | pkCSM | No | - | |
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