sulfurous acid, hexyl octyl ester
IUPAC name: hexyl octyl sulfite
CAS Number: CID_6420812
Class: Sulfite
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
CCCCCCCCO[S@](=O)OCCCCCC
Physicochemical Properties
| Formula |
C14H30O3S |
| Molecular wieght(g/mol) |
278.45 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
14 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
79.86 |
| TPSA (square Angstrom) |
54.74 |
Lipophilicity
| iLOGP |
4.41 |
| XLOGP3 |
5.95 |
| WLOGP |
5.40 |
| MLOGP |
3.21 |
| Silicos-IT LOGP |
3.41 |
| Consensus LOGP |
4.48 |
Water Solubility
| ESOL |
|
| LogS |
-4.39 |
Solubility(mg/ml) |
1.13E-02 |
Solubility(mol/l) |
4.07E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.88 |
Solubility(mg/ml) |
3.71E-05 |
Solubility(mol/l) |
1.33E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.01 |
Solubility(mg/ml) |
2.73E-03 |
Solubility(mol/l) |
9.79E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-3.77 |
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 |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.86 |
