Methoxsalen (Predicted)
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Basic Info
| FADB-China ID | P1943 |
| Molecular Name | Methoxsalen |
| Basis for prediction | Psoralen |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.5487 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.7098 |
| Similarity (based on MCS) | 0.8750 |
| 2D Structure | |
| SMILES | COc1c2occc2cc2ccc(=O)oc12 |
| 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+ | 0.9211 |
| Human Intestinal Absorption | HIA+ | 0.9921 |
| Caco-2 Permeability | Caco2+ | 0.6185 |
| P-glycoprotein Substrate | Non-substrate | 0.5518 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Inhibitor | 0.5468 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8178 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6431 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7921 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.6236 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9629 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5968 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8932 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9316 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7740 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7381 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9563 |
| Non-inhibitor | 0.9638 | |
| AMES Toxicity | AMES toxic | 0.8860 |
| Carcinogens | Non-carcinogens | 0.9552 |
| Fish Toxicity | High FHMT | 0.9401 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9849 |
| Honey Bee Toxicity | High HBT | 0.8252 |
| Biodegradation | Not ready biodegradable | 0.7255 |
| Acute Oral Toxicity | III | 0.7930 |
| Carcinogenicity (Three-class) | Warning | 0.5533 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.5238 | LogS |
| Caco-2 Permeability | 0.8187 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4054 | LD50, mol/kg |
| Fish Toxicity | -0.1047 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5977 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | ToxCast & Tox21 Chemicals, T3DB, DrugBank, HPV EPA Chemicals, ToxinDB, IARC Carcinogens Group 1, OECD HPV Chemicals |
| PubChem Link | URL Link |