Methyl 9-methyltetradecanoate
IUPAC name: methyl 9-methyltetradecanoate
CAS Number: 213617-69-7
Class: Ester
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
CCCCC[C@H](CCCCCCCC(=O)OC)C
Physicochemical Properties
| Formula |
C16H32O2 |
| Molecular wieght(g/mol) |
256.42 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.94 |
| Num. of Rotatable bonds |
13 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
80.31 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
3.80 |
| XLOGP3 |
6.83 |
| WLOGP |
5.11 |
| MLOGP |
4.19 |
| Silicos-IT LOGP |
5.23 |
| Consensus LOGP |
5.03 |
Water Solubility
| ESOL |
|
| LogS |
-4.87 |
Solubility(mg/ml) |
3.42E-03 |
Solubility(mol/l) |
1.33E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.19 |
Solubility(mg/ml) |
1.65E-05 |
Solubility(mol/l) |
6.44E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.24 |
Solubility(mg/ml) |
1.49E-03 |
Solubility(mol/l) |
5.81E-06 |
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) |
-3.01 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| 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 |
2.87 |
