4,4'-bis[[4-anilino-6-[(2-carbamoylethyl)(2-hydroxyethyl)amino]-1,3,5,-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid (Predicted)
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Basic Info
| FADB-China ID | P1885 |
| Molecular Name | 4,4'-bis[[4-anilino-6-[(2-carbamoylethyl)(2-hydroxyethyl)amino]-1,3,5,-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid |
| Basis for prediction | Fluorescent Brightener 85 |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.7038 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8686 |
| Similarity (based on MCS) | 0.8286 |
| 2D Structure | |
| SMILES | NC(=O)CCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(CCO)CCC(N)=O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1 |
| 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- | 0.6748 |
| Human Intestinal Absorption | HIA- | 0.6326 |
| Caco-2 Permeability | Caco2- | 0.6585 |
| P-glycoprotein Substrate | Non-substrate | 0.5448 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Non-inhibitor | 0.7745 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8109 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4403 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7390 |
| CYP450 2D6 Substrate | Non-substrate | 0.8114 |
| CYP450 3A4 Substrate | Non-substrate | 0.5951 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8415 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7269 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8752 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7866 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8915 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9061 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8765 |
| Inhibitor | 0.5761 | |
| AMES Toxicity | Non AMES toxic | 0.6803 |
| Carcinogens | Non-carcinogens | 0.5836 |
| Fish Toxicity | Low FHMT | 0.5882 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6953 |
| Honey Bee Toxicity | Low HBT | 0.7752 |
| Biodegradation | Not ready biodegradable | 0.9029 |
| Acute Oral Toxicity | III | 0.5079 |
| Carcinogenicity (Three-class) | Non-required | 0.5667 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.4014 | LogS |
| Caco-2 Permeability | 0.0733 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.2474 | LD50, mol/kg |
| Fish Toxicity | 1.5767 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3366 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |