N-methylmaleamic acid
IUPAC name: ()-4-(methylamino)-4-oxobut-2-enoic acid
CAS Number: 6936-48-7
Class: amide
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CNC(=O)/C=C\C(=O)O
Physicochemical Properties
| Formula |
C5H7NO3 |
| Molecular wieght(g/mol) |
129.11 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.20 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
30.45 |
| TPSA (square Angstrom) |
66.40 |
Lipophilicity
| iLOGP |
0.75 |
| XLOGP3 |
-0.69 |
| WLOGP |
-0.63 |
| MLOGP |
-0.63 |
| Silicos-IT LOGP |
-0.64 |
| Consensus LOGP |
-0.37 |
Water Solubility
| ESOL |
|
| LogS |
-0.01 |
Solubility(mg/ml) |
1.27E+02 |
Solubility(mol/l) |
9.82E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.23 |
Solubility(mg/ml) |
7.61E+01 |
Solubility(mol/l) |
5.89E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.31 |
Solubility(mg/ml) |
2.62E+02 |
Solubility(mol/l) |
2.03E+00 |
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) |
-7.58 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.73 |
