hexadecanoic acid, ethyl ester
IUPAC name: ethyl hexadecanoate
CAS Number: 628-97-7
Class: Ester
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
CCCCCCCCCCCCCCCC(=O)OCC
Physicochemical Properties
| Formula |
C18H36O2 |
| Molecular wieght(g/mol) |
284.48 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.94 |
| Num. of Rotatable bonds |
16 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
89.92 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
4.65 |
| XLOGP3 |
7.88 |
| WLOGP |
6.03 |
| MLOGP |
4.67 |
| Silicos-IT LOGP |
6.28 |
| Consensus LOGP |
5.90 |
Water Solubility
| ESOL |
|
| LogS |
-5.51 |
Solubility(mg/ml) |
8.75E-04 |
Solubility(mol/l) |
3.07E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-8.28 |
Solubility(mg/ml) |
1.49E-06 |
Solubility(mol/l) |
5.24E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.41 |
Solubility(mg/ml) |
1.10E-04 |
Solubility(mol/l) |
3.88E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-2.44 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
2.80 |
