butyl citrate
IUPAC name: tributyl 2-hydroxypropane-1,2,3-tricarboxylate
CAS Number: 77-94-1
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
CCCCOC(=O)C(CC(=O)OCCCC)(CC(=O)OCCCC)O
Physicochemical Properties
| Formula |
C18H32O7 |
| Molecular wieght(g/mol) |
360.44 |
| Num. of Heavy atoms |
25 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
17 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
93.69 |
| TPSA (square Angstrom) |
99.13 |
Lipophilicity
| iLOGP |
3.79 |
| XLOGP3 |
2.72 |
| WLOGP |
2.53 |
| MLOGP |
1.92 |
| Silicos-IT LOGP |
3.75 |
| Consensus LOGP |
2.94 |
Water Solubility
| ESOL |
|
| LogS |
-2.67 |
Solubility(mg/ml) |
7.77E-01 |
Solubility(mol/l) |
2.16E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.46 |
Solubility(mg/ml) |
1.26E-02 |
Solubility(mol/l) |
3.50E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.99 |
Solubility(mg/ml) |
3.70E-02 |
Solubility(mol/l) |
1.03E-04 |
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) |
-6.57 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.57 |
