methyl-2,8-dimethylundecanoate
IUPAC name: methyl 2,8-dimethylundecanoate
CAS Number: 55955-74-3
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
CCC[C@H](CCCCC[C@H](C(=O)OC)C)C
Physicochemical Properties
| Formula |
C14H28O2 |
| Molecular wieght(g/mol) |
228.37 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.93 |
| Num. of Rotatable bonds |
10 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
70.70 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
3.90 |
| XLOGP3 |
5.56 |
| WLOGP |
4.18 |
| MLOGP |
3.69 |
| Silicos-IT LOGP |
4.18 |
| Consensus LOGP |
4.30 |
Water Solubility
| ESOL |
|
| LogS |
-4.10 |
Solubility(mg/ml) |
1.82E-02 |
Solubility(mol/l) |
7.97E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.87 |
Solubility(mg/ml) |
3.06E-04 |
Solubility(mol/l) |
1.34E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.06 |
Solubility(mg/ml) |
2.01E-02 |
Solubility(mol/l) |
8.79E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.75 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| 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 |
3 |
| Synthetic Accessibility |
2.92 |
