Coumarin (Predicted)
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Basic Info
| FADB-China ID | P1889 |
| Molecular Name | Coumarin |
| Basis for prediction | 7-Aminocoumarin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6279 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.7976 |
| Similarity (based on MCS) | 0.9167 |
| 2D Structure | |
| SMILES | O=c1ccc2ccccc2o1 |
| 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+ | 0.9565 |
| Human Intestinal Absorption | HIA+ | 0.9912 |
| Caco-2 Permeability | Caco2+ | 0.9155 |
| P-glycoprotein Substrate | Non-substrate | 0.6697 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8540 |
| Non-inhibitor | 0.8663 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8301 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4995 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7966 |
| CYP450 2D6 Substrate | Non-substrate | 0.9117 |
| CYP450 3A4 Substrate | Non-substrate | 0.7139 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9117 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6943 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9105 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8115 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8702 |
| Non-inhibitor | 0.9474 | |
| AMES Toxicity | Non AMES toxic | 0.8870 |
| Carcinogens | Non-carcinogens | 0.9412 |
| Fish Toxicity | High FHMT | 0.6109 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9544 |
| Honey Bee Toxicity | High HBT | 0.8062 |
| Biodegradation | Ready biodegradable | 0.5884 |
| Acute Oral Toxicity | II | 0.7019 |
| Carcinogenicity (Three-class) | Warning | 0.5324 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.7525 | LogS |
| Caco-2 Permeability | 1.7653 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4622 | LD50, mol/kg |
| Fish Toxicity | 1.2095 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6735 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, IARC Carcinogens Group 3 |
| PubChem Link | URL Link |