4-Hydroxybenzoic acid 3-hydroxybutyl ester
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 74.81 % | |
| pkCSM | Low | 0.171 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 93.66 % | ||
| pkCSM | High | 81.861 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | High Bioavailability | 69.08 % | ||
| Log Kp (Skin permeation) | pkCSM | High | -2.99 logkp (cm/h) | ||
| SwissADME | - | -5.98 logkp (cm/s) | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 2.35 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 5.82 % | ||
| vNN | No Prediction | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 71.88 % | ||
| pkCSM | Moderate | -0.289 logBB | |||
| SwissADME | Yes | - | |||
| vNN | No Prediction | - | |||
| CNS permeability | pkCSM | Moderate | -2.954 logPS | ||
| Fraction unbound in human | pkCSM | - | 0.512 | ||
| Plasma protein binding | admetSAR | 51.56 % | Moderate | ||
| Steady state volume of distribution (VDss) | pkCSM | Moderate | 0.341 log(L/kg) | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | Low | 39.48 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| CYP2C19 inhibitor | admetSAR | Low | 13.72 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | Yes | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 18.16 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 14.03 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 3.61 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No Prediction | - | |||
| CYP2D6 substrate | admetSAR | Low | 4.11 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 2.51 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 7.13 % | ||
| pkCSM | No | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 16.53 % | ||
| OATP1B1 inhibitor | admetSAR | High | 93.85 % | ||
| OATP1B3 inhibitor | admetSAR | High | 97.64 % | ||
| MATE1 inhibitor | admetSAR | Low | 6.59 % | ||
| BSEP inhibitor | admetSAR | Low | 9.09 % | ||
| UGT catalysis | admetSAR | High | 96.37 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 10.87 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | 0.793 ml/min/kg | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -3.50983715057373 log(mg/kg) | |
| ProTox | - | 950 mg/kg | ||
| Acute oral toxicity class | admetSAR | Low | 25.86 % | |
| ProTox | 4 | - | ||
| Biodegradation | admetSAR | High | 69.66 % | |
| Toxtree | Class 1 (easily biodegradable chemical) | - | ||
| Carcinogens | admetSAR | Low | 42.58 % | |
| Toxtree | No | - | ||
| Cramer's rule | Toxtree | Intermediate (Class II) | - | |
| Cytotoxicity | vNN | NoPrediction | - | |
| Genotoxic carcinogenity | Toxtree | No | - | |
| Hepatotoxicity | admetSAR | High | 61.75 % | |
| pkCSM | No | - | ||
| vNN | NoPrediction | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 4.88 % | |
| 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 | Low | 0.005 log(mg/kg/day) | |
| vNN | - | 490 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | No | - | |
| Oral rat acute toxicity | pkCSM | - | 1.846 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 2.088 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 28.13 % | |
| Skin sensitisation | pkCSM | No | - | |
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