Phthalic acid, dimethyl ester (Predicted)
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Basic Info
| FADB-China ID | P1316 |
| Molecular Name | Phthalic acid, dimethyl ester |
| Basis for prediction | DEP |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6800 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9221 |
| Similarity (based on MCS) | 0.8750 |
| 2D Structure | |
| SMILES | COC(=O)c1ccccc1C(=O)OC |
| 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+ | 0.9589 |
| Human Intestinal Absorption | HIA+ | 0.9606 |
| Caco-2 Permeability | Caco2+ | 0.7386 |
| P-glycoprotein Substrate | Non-substrate | 0.7362 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8855 |
| Non-inhibitor | 0.9475 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9177 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8922 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8201 |
| CYP450 2D6 Substrate | Non-substrate | 0.9200 |
| CYP450 3A4 Substrate | Non-substrate | 0.6987 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7167 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9469 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9619 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9118 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9692 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8348 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9782 |
| Non-inhibitor | 0.9813 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7128 |
| Fish Toxicity | High FHMT | 0.9204 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7447 |
| Honey Bee Toxicity | High HBT | 0.6715 |
| Biodegradation | Ready biodegradable | 0.8166 |
| Acute Oral Toxicity | IV | 0.6310 |
| Carcinogenicity (Three-class) | Non-required | 0.7409 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.7226 | LogS |
| Caco-2 Permeability | 1.1432 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.4877 | LD50, mol/kg |
| Fish Toxicity | 1.1596 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1717 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | ToxCast & Tox21 Chemicals, OpenFoodTox, FRCD, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals, T3DB |
| PubChem Link | URL Link |