1,2-benzenedicarboxylic acid,bis(2-methyl propyl) ester
IUPAC name: bis(2-methylpropyl) benzene-1,2-dicarboxylate
CAS Number: 84-69-5
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)c1ccccc1C(=O)OCC(C)C)C
Physicochemical Properties
| Formula |
C16H22O4 |
| Molecular wieght(g/mol) |
278.34 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.50 |
| Num. of Rotatable bonds |
8 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
77.84 |
| TPSA (square Angstrom) |
52.60 |
Lipophilicity
| iLOGP |
3.31 |
| XLOGP3 |
4.11 |
| WLOGP |
3.31 |
| MLOGP |
3.43 |
| Silicos-IT LOGP |
3.63 |
| Consensus LOGP |
3.56 |
Water Solubility
| ESOL |
|
| LogS |
-3.85 |
Solubility(mg/ml) |
3.94E-02 |
Solubility(mol/l) |
1.42E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.92 |
Solubility(mg/ml) |
3.34E-03 |
Solubility(mol/l) |
1.20E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.23 |
Solubility(mg/ml) |
1.64E-02 |
Solubility(mol/l) |
5.90E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.08 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| 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 |
2 |
| Synthetic Accessibility |
2.36 |
