5-(acetyloxy)-2-pentanone
IUPAC name: 4-oxopentyl acetate
CAS Number: 5185-97-7
Class: Alkane
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
CC(=O)CCCOC(=O)C
Physicochemical Properties
| Formula |
C7H12O3 |
| Molecular wieght(g/mol) |
144.17 |
| Num. of Heavy atoms |
10 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.71 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
37.25 |
| TPSA (square Angstrom) |
43.37 |
Lipophilicity
| iLOGP |
1.91 |
| XLOGP3 |
0.13 |
| WLOGP |
0.92 |
| MLOGP |
0.64 |
| Silicos-IT LOGP |
1.13 |
| Consensus LOGP |
0.95 |
Water Solubility
| ESOL |
|
| LogS |
-0.49 |
Solubility(mg/ml) |
4.71E+01 |
Solubility(mol/l) |
3.27E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.60 |
Solubility(mg/ml) |
3.65E+01 |
Solubility(mol/l) |
2.53E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.48 |
Solubility(mg/ml) |
4.74E+00 |
Solubility(mol/l) |
3.29E-02 |
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) |
-7.09 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.51 |
