Dimethyl fumarate
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Basic Info
| FADB-China ID | C0010 |
| Substance Name | Dimethyl fumarate |
| Substance Chinese Name | 富马酸二甲酯 |
| Molecular Name | Dimethyl fumarate |
| Molecular Chinese Name | 富马酸二甲酯 |
| 2D Structure | |
| CAS Number | 624-49-7 |
| PubChem CID | 637568 |
| Formula | C6H8O4 |
| IUPAC Name | Dimethyl (E)-but-2-enedioate |
| InChI Key | LDCRTTXIJACKKU-ONEGZZNKSA-N |
| InChI | InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+ |
| Canonical SMILES | COC(=O)C=CC(=O)OC |
| Isomeric SMILES | COC(=O)/C=C/C(=O)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Dimethyl fumarate
624-49-7
Tecfidera
(E)-Dimethyl fumarate
Fumaderm
Fumaric acid, dimethyl ester
Boletic acid dimethyl ester
Fumaric acid dimethyl ester
Methyl fumarate
Dimethyl (E)-but-2-enedioate
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 10:42 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.12 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 141 |
| Monoisotopic Mass | 144.042258736 |
| Exact Mass | 144.042258736 |
| XLogP | 0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9539 |
| Human Intestinal Absorption | HIA+ | 0.9571 |
| Caco-2 Permeability | Caco2+ | 0.5393 |
| P-glycoprotein Substrate | Non-substrate | 0.7847 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9099 |
| Non-inhibitor | 0.8912 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9458 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7869 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8274 |
| CYP450 2D6 Substrate | Non-substrate | 0.9345 |
| CYP450 3A4 Substrate | Non-substrate | 0.6926 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9219 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9402 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9677 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9485 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9524 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9363 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9800 |
| Non-inhibitor | 0.9886 | |
| AMES Toxicity | Non AMES toxic | 0.5361 |
| Carcinogens | Carcinogens | 0.5438 |
| Fish Toxicity | High FHMT | 0.8559 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7876 |
| Honey Bee Toxicity | High HBT | 0.8458 |
| Biodegradation | Ready biodegradable | 0.7926 |
| Acute Oral Toxicity | III | 0.7992 |
| Carcinogenicity (Three-class) | Non-required | 0.7460 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.0955 | LogS |
| Caco-2 Permeability | 0.7848 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8781 | LD50, mol/kg |
| Fish Toxicity | 0.6493 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4560 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0012 |
| Food Image |  |
| Food Name | Pastry |
| Food Chinese Name | 糕点 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (second batch) |