Zincate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, diammonium, (OC-6-21-)- (Predicted)
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Basic Info
| FADB-China ID | P0023 |
| Molecular Name | Zincate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, diammonium, (OC-6-21-)- |
| Basis for prediction | Edetic acid |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.9677 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 1.0000 |
| Similarity (based on MCS) | 0.8696 |
| 2D Structure | |
| SMILES | N.N.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Zn] |
| 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- | 0.7068 |
| Human Intestinal Absorption | HIA- | 0.8317 |
| Caco-2 Permeability | Caco2- | 0.5929 |
| P-glycoprotein Substrate | Substrate | 0.6597 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9384 |
| Non-inhibitor | 0.9615 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8622 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5993 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8538 |
| CYP450 2D6 Substrate | Non-substrate | 0.8222 |
| CYP450 3A4 Substrate | Non-substrate | 0.7655 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8713 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8951 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9236 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8848 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9221 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9879 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7879 |
| Non-inhibitor | 0.9233 | |
| AMES Toxicity | Non AMES toxic | 0.8982 |
| Carcinogens | Non-carcinogens | 0.7795 |
| Fish Toxicity | Low FHMT | 0.6319 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9761 |
| Honey Bee Toxicity | Low HBT | 0.7780 |
| Biodegradation | Not ready biodegradable | 0.8581 |
| Acute Oral Toxicity | III | 0.7277 |
| Carcinogenicity (Three-class) | Non-required | 0.6912 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.8458 | LogS |
| Caco-2 Permeability | 0.2952 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8946 | LD50, mol/kg |
| Fish Toxicity | 2.7370 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6146 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | HPV EPA Chemicals, OECD HPV Chemicals |
| PubChem Link | URL Link |