Decanedioic acid, bis (2-ethylhexyl) ester
IUPAC name: bis(2-ethylhexyl) decanedioate
CAS Number: 122-62-3
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(COC(=O)CCCCCCCCC(=O)OCC(CCCC)CC)CC
Physicochemical Properties
| Formula |
C26H50O4 |
| Molecular wieght(g/mol) |
426.67 |
| Num. of Heavy atoms |
30 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.92 |
| Num. of Rotatable bonds |
23 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
129.67 |
| TPSA (square Angstrom) |
52.60 |
Lipophilicity
| iLOGP |
6.36 |
| XLOGP3 |
8.64 |
| WLOGP |
7.63 |
| MLOGP |
5.39 |
| Silicos-IT LOGP |
8.62 |
| Consensus LOGP |
7.33 |
Water Solubility
| ESOL |
|
| LogS |
-6.41 |
Solubility(mg/ml) |
1.66E-04 |
Solubility(mol/l) |
3.89E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.62 |
Solubility(mg/ml) |
1.02E-07 |
Solubility(mol/l) |
2.39E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-8.09 |
Solubility(mg/ml) |
3.48E-06 |
Solubility(mol/l) |
8.17E-09 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-2.77 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| 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 |
1 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
4.48 |
