2-methylpropanoic acid
IUPAC name: 2-methylpropanoic acid
CAS Number: 79-31-2
Class: Organic acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
2D Structure
Compound Properties
SMILES
CC(C(=O)O)C
Physicochemical Properties
| Formula |
C4H8O2 |
| Molecular wieght(g/mol) |
88.11 |
| Num. of Heavy atoms |
6 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.75 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
23.11 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
1.11 |
| XLOGP3 |
0.94 |
| WLOGP |
0.73 |
| MLOGP |
0.49 |
| Silicos-IT LOGP |
-0.04 |
| Consensus LOGP |
0.65 |
Water Solubility
| ESOL |
|
| LogS |
-0.91 |
Solubility(mg/ml) |
1.08E+01 |
Solubility(mol/l) |
1.22E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.31 |
Solubility(mg/ml) |
4.32E+00 |
Solubility(mol/l) |
4.90E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.03 |
Solubility(mg/ml) |
9.33E+01 |
Solubility(mol/l) |
1.06E+00 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.17 |
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 |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.00 |
