3,5-Dichlorocatechol
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 79.32 % | |
| pkCSM | High | 1.279 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 92.99 % | ||
| pkCSM | High | 89.664 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | Low Bioavailability | 34.24 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.881 logkp (cm/h) | ||
| SwissADME | - | -5.36 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 2.33 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 8.78 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 51.23 % | ||
| pkCSM | Yes | 0.395 logBB | |||
| SwissADME | Yes | - | |||
| vNN | Yes | - | |||
| CNS permeability | pkCSM | Moderate | -2.009 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.479 | ||
| Plasma protein binding | admetSAR | 90.13 % | High | ||
| Steady state volume of distribution (VDss) | pkCSM | Moderate | 0.038 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 88.42 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | High | 63.22 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| CYP2C9 inhibitor | admetSAR | High | 57.23 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| CYP2C9 substrate | admetSAR | Low | 30.79 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 34.96 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 8.14 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 6.51 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 22.02 % | ||
| pkCSM | No | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | Yes | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 31.88 % | ||
| OATP1B1 inhibitor | admetSAR | High | 87.9 % | ||
| OATP1B3 inhibitor | admetSAR | High | 92.07 % | ||
| MATE1 inhibitor | admetSAR | Low | 17.0 % | ||
| BSEP inhibitor | admetSAR | Low | 41.47 % | ||
| UGT catalysis | admetSAR | High | 90.08 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 18.31 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | Not predicted - | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -2.82369709014893 log(mg/kg) | |
| ProTox | - | Not predicted - | ||
| Acute oral toxicity class | admetSAR | High | 77.67 % | |
| ProTox | Not predicted | - | ||
| Biodegradation | admetSAR | Low | 20.58 % | |
| Toxtree | Not predicted | - | ||
| Carcinogens | admetSAR | Low | 40.37 % | |
| Toxtree | Not predicted | - | ||
| Cramer's rule | Toxtree | Not predicted | - | |
| Cytotoxicity | vNN | No | - | |
| Genotoxic carcinogenity | Toxtree | Not predicted | - | |
| Hepatotoxicity | admetSAR | Low | 48.26 % | |
| pkCSM | No | - | ||
| vNN | Yes | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 12.52 % | |
| 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 | Yes | - | |
| Maximum Recommended Tolerated Dose (MRTD) | pkCSM | High | 0.483 log(mg/kg/day) | |
| vNN | - | 120 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Not predicted | - | |
| Oral rat acute toxicity | pkCSM | - | 2.298 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.37 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | High | 50.99 % | |
| Skin sensitisation | pkCSM | Yes | - | |
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