Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]- (Predicted)
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Basic Info
| FADB-China ID | P1880 |
| Molecular Name | Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]- |
| Basis for prediction | Fluorescent Brightener 85 |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.7231 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9427 |
| Similarity (based on MCS) | 0.8788 |
| 2D Structure | |
| SMILES | O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O |
| 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- | 0.5793 |
| Human Intestinal Absorption | HIA- | 0.7542 |
| Caco-2 Permeability | Caco2- | 0.6257 |
| P-glycoprotein Substrate | Substrate | 0.5283 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6807 |
| Non-inhibitor | 0.5700 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7080 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3235 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6889 |
| CYP450 2D6 Substrate | Non-substrate | 0.8048 |
| CYP450 3A4 Substrate | Non-substrate | 0.6199 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7768 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7167 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8431 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7288 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8775 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7532 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.6060 |
| Inhibitor | 0.5344 | |
| AMES Toxicity | Non AMES toxic | 0.7781 |
| Carcinogens | Non-carcinogens | 0.5205 |
| Fish Toxicity | High FHMT | 0.5172 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6963 |
| Honey Bee Toxicity | Low HBT | 0.7415 |
| Biodegradation | Not ready biodegradable | 0.9788 |
| Acute Oral Toxicity | IV | 0.4993 |
| Carcinogenicity (Three-class) | Non-required | 0.5761 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.3712 | LogS |
| Caco-2 Permeability | 0.0983 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9258 | LD50, mol/kg |
| Fish Toxicity | 1.6112 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3313 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | HPV EPA Chemicals, OECD HPV Chemicals |
| PubChem Link | URL Link |