Benzyl Butyl Phthalate (Predicted)
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Basic Info
| FADB-China ID | P1436 |
| Molecular Name | Benzyl Butyl Phthalate |
| Basis for prediction | DPP |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6460 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8678 |
| Similarity (based on MCS) | 0.6667 |
| 2D Structure | |
| SMILES | CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 |
| 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+ | 0.9348 |
| Human Intestinal Absorption | HIA+ | 0.9865 |
| Caco-2 Permeability | Caco2+ | 0.7098 |
| P-glycoprotein Substrate | Substrate | 0.5156 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Non-inhibitor | 0.8910 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7682 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8937 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7718 |
| CYP450 2D6 Substrate | Non-substrate | 0.8779 |
| CYP450 3A4 Substrate | Non-substrate | 0.6203 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7836 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6392 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8676 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7626 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8656 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6180 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9293 |
| Non-inhibitor | 0.8407 | |
| AMES Toxicity | Non AMES toxic | 0.9403 |
| Carcinogens | Non-carcinogens | 0.7759 |
| Fish Toxicity | High FHMT | 0.9914 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9989 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.8633 |
| Carcinogenicity (Three-class) | Warning | 0.5378 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -5.5773 | LogS |
| Caco-2 Permeability | 1.1014 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.7918 | LD50, mol/kg |
| Fish Toxicity | -0.1872 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8212 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | ToxCast & Tox21 Chemicals, OpenFoodTox, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals, T3DB, OECD HPV Chemicals, IARC Carcinogens Group 3 |
| PubChem Link | URL Link |