acetic acid
IUPAC name: Ethanoic acid
CAS Number: 64-19-7
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(=O)O
Physicochemical Properties
| Formula |
C2H4O2 |
| Molecular wieght(g/mol) |
60.05 |
| Num. of Heavy atoms |
4 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.50 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
13.50 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
0.63 |
| XLOGP3 |
-0.21 |
| WLOGP |
0.09 |
| MLOGP |
-0.49 |
| Silicos-IT LOGP |
-0.48 |
| Consensus LOGP |
-0.09 |
Water Solubility
| ESOL |
|
| LogS |
-0.08 |
Solubility(mg/ml) |
4.99E+01 |
Solubility(mol/l) |
8.32E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.12 |
Solubility(mg/ml) |
4.59E+01 |
Solubility(mol/l) |
7.65E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.53 |
Solubility(mg/ml) |
2.05E+02 |
Solubility(mol/l) |
3.42E+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) |
-6.82 |
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 |
