1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-[2-[4'-[2-(4-hydroxyphenyl)diazenyl][1,1'-biphenyl]-4-yl]diazenyl]- (Predicted)
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Basic Info
| FADB-China ID | P0811 |
| Molecular Name | 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-[2-[4'-[2-(4-hydroxyphenyl)diazenyl][1,1'-biphenyl]-4-yl]diazenyl]- |
| Basis for prediction | Orange G |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.5316 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9109 |
| Similarity (based on MCS) | 0.6136 |
| 2D Structure | |
| SMILES | O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(-c4ccc(N=Nc5ccc(O)cc5)cc4)cc3)c(O)ccc2c1 |
| 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- | 0.6091 |
| Human Intestinal Absorption | HIA+ | 0.9716 |
| Caco-2 Permeability | Caco2- | 0.5975 |
| P-glycoprotein Substrate | Non-substrate | 0.8616 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7836 |
| Non-inhibitor | 0.6908 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9051 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4185 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6674 |
| CYP450 2D6 Substrate | Non-substrate | 0.8011 |
| CYP450 3A4 Substrate | Non-substrate | 0.5831 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8626 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6994 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9084 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7417 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8638 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7813 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8541 |
| Non-inhibitor | 0.6455 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.9290 |
| Fish Toxicity | High FHMT | 0.9983 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6246 |
| Honey Bee Toxicity | Low HBT | 0.5867 |
| Biodegradation | Not ready biodegradable | 0.9723 |
| Acute Oral Toxicity | III | 0.5030 |
| Carcinogenicity (Three-class) | Non-required | 0.7065 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.6160 | LogS |
| Caco-2 Permeability | 0.2197 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8185 | LD50, mol/kg |
| Fish Toxicity | 1.1474 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0624 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | HPV EPA Chemicals |
| PubChem Link | URL Link |