1,2-benzenedicarboxylic acid, ditridecyl ester
IUPAC name: ditridecyl benzene-1,2-dicarboxylate
CAS Number: 119-06-2
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
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC
Physicochemical Properties
| Formula |
C34H58O4 |
| Molecular wieght(g/mol) |
530.82 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.76 |
| Num. of Rotatable bonds |
28 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
164.37 |
| TPSA (square Angstrom) |
52.60 |
Lipophilicity
| iLOGP |
7.76 |
| XLOGP3 |
12.30 |
| WLOGP |
10.62 |
| MLOGP |
7.18 |
| Silicos-IT LOGP |
11.63 |
| Consensus LOGP |
9.90 |
Water Solubility
| ESOL |
|
| LogS |
-9.15 |
Solubility(mg/ml) |
3.77E-07 |
Solubility(mol/l) |
7.10E-10 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-13.42 |
Solubility(mg/ml) |
2.02E-11 |
Solubility(mol/l) |
3.81E-14 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-12.05 |
Solubility(mg/ml) |
4.73E-10 |
Solubility(mol/l) |
8.91E-13 |
Class |
Insoluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-0.81 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
4.64 |
