Hexadecanoic acid, methyl ester
IUPAC name: methyl hexadecanoate
CAS Number: 112-39-0
Class: Ester
Mushrooms contain this compound
2 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCCCCCCCCCC(=O)OC
Physicochemical Properties
| Formula |
C17H34O2 |
| Molecular wieght(g/mol) |
270.45 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.94 |
| Num. of Rotatable bonds |
15 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
85.12 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
4.41 |
| XLOGP3 |
7.38 |
| WLOGP |
5.64 |
| MLOGP |
4.44 |
| Silicos-IT LOGP |
5.84 |
| Consensus LOGP |
5.54 |
Water Solubility
| ESOL |
|
| LogS |
-5.18 |
Solubility(mg/ml) |
1.80E-03 |
Solubility(mol/l) |
6.67E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.76 |
Solubility(mg/ml) |
4.68E-06 |
Solubility(mol/l) |
1.73E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.01 |
Solubility(mg/ml) |
2.64E-04 |
Solubility(mol/l) |
9.75E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-2.71 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| 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 |
2 |
| Synthetic Accessibility |
2.53 |
