1,2-Benzenedicarboxylic acid, 1-ethyl 2-(2-methylpropyl) ester (Predicted)
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Basic Info
| FADB-China ID | P1292 |
| Molecular Name | 1,2-Benzenedicarboxylic acid, 1-ethyl 2-(2-methylpropyl) ester |
| Basis for prediction | DEHP |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6154 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8901 |
| Similarity (based on MCS) | 0.6429 |
| 2D Structure | |
| SMILES | CCOC(=O)c1ccccc1C(=O)OCC(C)C |
| CFM-ID 3.0 (Copy SMILES to the website's input box) | URL Link |
| Update Date | Jul 30, 2019 14:16 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8978 |
| Human Intestinal Absorption | HIA+ | 0.9899 |
| Caco-2 Permeability | Caco2+ | 0.7175 |
| P-glycoprotein Substrate | Non-substrate | 0.6063 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6909 |
| Non-inhibitor | 0.8734 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9099 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8750 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8417 |
| CYP450 2D6 Substrate | Non-substrate | 0.8843 |
| CYP450 3A4 Substrate | Non-substrate | 0.6165 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5098 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5700 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9219 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7537 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9142 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6532 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9781 |
| Non-inhibitor | 0.9557 | |
| AMES Toxicity | Non AMES toxic | 0.9424 |
| Carcinogens | Carcinogens | 0.5165 |
| Fish Toxicity | High FHMT | 0.9877 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9793 |
| Honey Bee Toxicity | High HBT | 0.6630 |
| Biodegradation | Ready biodegradable | 0.7137 |
| Acute Oral Toxicity | IV | 0.7429 |
| Carcinogenicity (Three-class) | Non-required | 0.4927 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.4983 | LogS |
| Caco-2 Permeability | 1.2412 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.3176 | LD50, mol/kg |
| Fish Toxicity | 0.7699 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0188 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | HPV EPA Chemicals |
| PubChem Link | URL Link |