didecyl phthalate
IUPAC name: didecyl benzene-1,2-dicarboxylate
CAS Number: 84-77-5
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
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
Physicochemical Properties
| Formula |
C28H46O4 |
| Molecular wieght(g/mol) |
446.66 |
| Num. of Heavy atoms |
32 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.71 |
| Num. of Rotatable bonds |
22 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
135.53 |
| TPSA (square Angstrom) |
52.60 |
Lipophilicity
| iLOGP |
5.83 |
| XLOGP3 |
9.05 |
| WLOGP |
8.28 |
| MLOGP |
6.05 |
| Silicos-IT LOGP |
9.03 |
| Consensus LOGP |
7.65 |
Water Solubility
| ESOL |
|
| LogS |
-7.00 |
Solubility(mg/ml) |
4.49E-05 |
Solubility(mol/l) |
1.01E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-10.05 |
Solubility(mg/ml) |
4.01E-08 |
Solubility(mol/l) |
8.97E-11 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-9.71 |
Solubility(mg/ml) |
8.63E-08 |
Solubility(mol/l) |
1.93E-10 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-2.60 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| 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 |
3.89 |
