Di(2-Ethylhexyl)Phthalate (Predicted)
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Basic Info
| FADB-China ID | P1308 |
| Molecular Name | Di(2-Ethylhexyl)Phthalate |
| Basis for prediction | DINP |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.5743 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9263 |
| Similarity (based on MCS) | 0.7059 |
| 2D Structure | |
| SMILES | CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC |
| 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+ | 0.9383 |
| Human Intestinal Absorption | HIA+ | 0.9797 |
| Caco-2 Permeability | Caco2+ | 0.7003 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7174 |
| Non-inhibitor | 0.5466 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8446 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8662 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8479 |
| CYP450 2D6 Substrate | Non-substrate | 0.8655 |
| CYP450 3A4 Substrate | Non-substrate | 0.5881 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6539 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7448 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8432 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6310 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6709 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9063 |
| Non-inhibitor | 0.7755 | |
| AMES Toxicity | Non AMES toxic | 0.9322 |
| Carcinogens | Non-carcinogens | 0.7116 |
| Fish Toxicity | High FHMT | 0.9959 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.5816 |
| Biodegradation | Ready biodegradable | 0.6368 |
| Acute Oral Toxicity | IV | 0.7176 |
| Carcinogenicity (Three-class) | Warning | 0.5434 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -6.2807 | LogS |
| Caco-2 Permeability | 1.0128 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.0838 | LD50, mol/kg |
| Fish Toxicity | 0.2941 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.1076 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | IARC Carcinogens General, ToxCast & Tox21 Chemicals, OpenFoodTox, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
| PubChem Link | URL Link |