Chloroacetic Acid
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 75.26 % | |
| pkCSM | High | 1.472 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 80.24 % | ||
| pkCSM | High | 98.086 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 95.16 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.801 logkp (cm/h) | ||
| SwissADME | - | -6.72 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 1.48 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 2.22 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 80.15 % | ||
| pkCSM | Moderate | -0.329 logBB | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CNS permeability | pkCSM | Moderate | -2.635 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.75 | ||
| Plasma protein binding | admetSAR | 29.27 % | Weak | ||
| Steady state volume of distribution (VDss) | pkCSM | Low | -0.716 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | Low | 9.9 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 1.15 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 0.83 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 16.25 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 3.78 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 6.35 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 0.19 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 8.38 % | ||
| pkCSM | No | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | Yes | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 13.83 % | ||
| OATP1B1 inhibitor | admetSAR | High | 95.05 % | ||
| OATP1B3 inhibitor | admetSAR | High | 98.6 % | ||
| MATE1 inhibitor | admetSAR | Low | 4.76 % | ||
| BSEP inhibitor | admetSAR | Low | 2.58 % | ||
| UGT catalysis | admetSAR | High | 60.3 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 3.24 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | Not predicted - | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -2.57513284683228 log(mg/kg) | |
| ProTox | - | Not predicted - | ||
| Acute oral toxicity class | admetSAR | High | 84.13 % | |
| ProTox | Not predicted | - | ||
| Biodegradation | admetSAR | High | 88.57 % | |
| Toxtree | Not predicted | - | ||
| Carcinogens | admetSAR | Low | 42.09 % | |
| Toxtree | Not predicted | - | ||
| Cramer's rule | Toxtree | Not predicted | - | |
| Cytotoxicity | vNN | No | - | |
| Genotoxic carcinogenity | Toxtree | Not predicted | - | |
| Hepatotoxicity | admetSAR | High | 57.68 % | |
| pkCSM | No | - | ||
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 16.5 % | |
| 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 | 1.122 log(mg/kg/day) | |
| vNN | - | 5723 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Not predicted | - | |
| Oral rat acute toxicity | pkCSM | - | 2.335 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 2.056 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 29.67 % | |
| Skin sensitisation | pkCSM | No | - | |
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