Ethyl citrate
IUPAC name: triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CAS Number: 77-93-0
Class: Organic acid
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
CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O
Physicochemical Properties
| Formula |
C12H20O7 |
| Molecular wieght(g/mol) |
276.28 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.75 |
| Num. of Rotatable bonds |
11 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
64.85 |
| TPSA (square Angstrom) |
99.13 |
Lipophilicity
| iLOGP |
2.80 |
| XLOGP3 |
0.07 |
| WLOGP |
0.19 |
| MLOGP |
0.40 |
| Silicos-IT LOGP |
1.19 |
| Consensus LOGP |
0.93 |
Water Solubility
| ESOL |
|
| LogS |
-0.87 |
Solubility(mg/ml) |
3.72E+01 |
Solubility(mol/l) |
1.35E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.71 |
Solubility(mg/ml) |
5.44E+00 |
Solubility(mol/l) |
1.97E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.61 |
Solubility(mg/ml) |
6.84E+00 |
Solubility(mol/l) |
2.48E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.94 |
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 |
2.93 |
