2,2'-bi-1,3-dioxolane,4,4,4',4',5,5,5',5'-octamethyl-
IUPAC name: 4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3-dioxolane
CAS Number: 35528-76-8
Class: Alkane
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
CC1(C)OC(OC1(C)C)C1OC(C(O1)(C)C)(C)C
Physicochemical Properties
| Formula |
C14H26O4 |
| Molecular wieght(g/mol) |
258.35 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
69.68 |
| TPSA (square Angstrom) |
36.92 |
Lipophilicity
| iLOGP |
3.54 |
| XLOGP3 |
1.98 |
| WLOGP |
2.85 |
| MLOGP |
1.71 |
| Silicos-IT LOGP |
2.93 |
| Consensus LOGP |
2.60 |
Water Solubility
| ESOL |
|
| LogS |
-2.62 |
Solubility(mg/ml) |
6.15E-01 |
Solubility(mol/l) |
2.38E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.38 |
Solubility(mg/ml) |
1.07E+00 |
Solubility(mol/l) |
4.16E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.10 |
Solubility(mg/ml) |
2.07E-01 |
Solubility(mol/l) |
8.00E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.47 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
3.30 |
