Fumaric acid
IUPAC name: (2E)-2-Butenedioic acid
CAS Number: 110-17-8
Class: Dicarboxylic acid
Mushrooms contain this compound
6 mushrooms
| MushID | Thai name | Common name | Scientific name | Family |
|---|---|---|---|---|
| 22 | เห็ดตับเต่าขนมปังกะโหลก | Penny bun | Boletus edulis Bull. ex Fr. | Boletaceae |
| 5 | เห็ดนางรมขาว | Oyster mushroom | Pleurotus ostreatus (Jacq.ex.Fr) Kummer | Pleurotaceae |
| 6 | เห็ดนางฟ้า | Lung Oyster | Pleurotus sajor-caju (Fr.) Sing | Pleurotaceae |
| 9 | เห็ดหูหนู | Jew's ear | Auricularia auricular-judae (Hooker) Underw. | Auriculariaceae |
| 25 | เห็ดขอนขาว | - | Lentinus squarrosulus Mont. | Polyporaceae |
| 36 | เห็ดหน้าม่วง | Charcoal burner | Russula cyanoxantha (Schaeff.) Fr. | Russulaceae |
3D Structure
2D Structure
Compound Properties
SMILES
OC(=O)/C=C\C(=O)OPhysicochemical Properties
| Formula | C4H4O4 |
| Molecular wieght(g/mol) | 116.07 |
| Num. of Heavy atoms | 8 |
| Num. of Aromatic Heavy atoms | 0 |
| Fraction Csp3 | 0.00 |
| Num. of Rotatable bonds | 2 |
| Num. of H-bond acceptors | 4 |
| Num. of H-bonds donors | 2 |
| Molar Refractivity | 24.41 |
| TPSA (square Angstrom) | 74.60 |
Lipophilicity
| iLOGP | 0.32 |
| XLOGP3 | -0.34 |
| WLOGP | -0.29 |
| MLOGP | -0.64 |
| Silicos-IT LOGP | -0.81 |
| Consensus LOGP | -0.35 |
Water Solubility
| ESOL | |||||||
|---|---|---|---|---|---|---|---|
| LogS | -0.21 | Solubility(mg/ml) | 7.10E+01 | Solubility(mol/l) | 6.12E-01 | Class | Very soluble |
| Ali | |||||||
| LogS | -0.76 | Solubility(mg/ml) | 1.99E+01 | Solubility(mol/l) | 1.72E-01 | Class | Very soluble |
| Silicos-IT | |||||||
| LogS | 1.34 | Solubility(mg/ml) | 2.52E+03 | Solubility(mol/l) | 2.17E+01 | Class | Soluble |
Pharmacokinetics
| GI absorbtion | High |
| BBB permeant | No |
| Pgp substrate | No |
| CYP1A2 inhibitor | No |
| CYP2C19 inhibitor | No |
| CYP2C9 inhibitor | No |
| CYP2D6 inhibitor | No |
| CYP3A4 inhibitor | No |
| Log Kp (skin permeation) (cm/s) | -7.25 |
Druglikeness
| Lipinski Num. violations | 0 |
| Ghose Num. violations | 3 |
| Veber Num. violations | 0 |
| Egan Num. violations | 0 |
| Muegge Num. violations | 2 |
| Bioavailability Score | 0.56 |
Medicinal Chemistry
| PAINS Num. of alerts | 0 |
| Brenk Num. of alerts | 1 |
| Leadlikeness Num. of violations | 1 |
| Synthetic Accessibility | 1.80 |
Biological Activity
| Biological Activity | JID |
|---|---|
| Antiviral | 28 |