1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride (Predicted)
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Basic Info
| FADB-China ID | P1785 |
| Molecular Name | 1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride |
| Basis for prediction | Ractopamine |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6452 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.7047 |
| Similarity (based on MCS) | 0.8750 |
| 2D Structure | |
| SMILES | CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl |
| 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- | 0.6321 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5357 |
| P-glycoprotein Substrate | Substrate | 0.7166 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8986 |
| Non-inhibitor | 0.8236 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6459 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7238 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6662 |
| CYP450 2D6 Substrate | Substrate | 0.5414 |
| CYP450 3A4 Substrate | Substrate | 0.5245 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8150 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8712 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8278 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7787 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6917 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8152 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8191 |
| Inhibitor | 0.8044 | |
| AMES Toxicity | Non AMES toxic | 0.5831 |
| Carcinogens | Non-carcinogens | 0.8927 |
| Fish Toxicity | High FHMT | 0.9898 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | Low HBT | 0.7230 |
| Biodegradation | Not ready biodegradable | 0.9722 |
| Acute Oral Toxicity | III | 0.6111 |
| Carcinogenicity (Three-class) | Non-required | 0.6848 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.7754 | LogS |
| Caco-2 Permeability | 0.6824 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.3702 | LD50, mol/kg |
| Fish Toxicity | 0.6883 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0885 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | HPV EPA Chemicals |
| PubChem Link | URL Link |