bis(2-methylpropyl) ester
IUPAC name: bis(2-methylpropyl) hexanedioate
CAS Number: 141-04-8
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
CC(COC(=O)CCCCC(=O)OCC(C)C)C
Physicochemical Properties
| Formula |
C14H26O4 |
| Molecular wieght(g/mol) |
258.35 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.86 |
| Num. of Rotatable bonds |
11 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
71.98 |
| TPSA (square Angstrom) |
52.60 |
Lipophilicity
| iLOGP |
3.58 |
| XLOGP3 |
3.25 |
| WLOGP |
2.95 |
| MLOGP |
2.66 |
| Silicos-IT LOGP |
3.38 |
| Consensus LOGP |
3.16 |
Water Solubility
| ESOL |
|
| LogS |
-2.76 |
Solubility(mg/ml) |
4.46E-01 |
Solubility(mol/l) |
1.72E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.03 |
Solubility(mg/ml) |
2.42E-02 |
Solubility(mol/l) |
9.37E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.34 |
Solubility(mg/ml) |
1.19E-01 |
Solubility(mol/l) |
4.60E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.57 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.33 |
