Cyclododecane
IUPAC name: Cyclododecane
CAS Number: 294-62-2
Class: Cycloalkane
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
C1CCCCCCCCCCC1
Physicochemical Properties
| Formula |
C12H24 |
| Molecular wieght(g/mol) |
168.32 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
57.68 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
3.01 |
| XLOGP3 |
4.10 |
| WLOGP |
4.68 |
| MLOGP |
5.00 |
| Silicos-IT LOGP |
4.00 |
| Consensus LOGP |
4.16 |
Water Solubility
| ESOL |
|
| LogS |
-3.47 |
Solubility(mg/ml) |
5.75E-02 |
Solubility(mol/l) |
3.42E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.81 |
Solubility(mg/ml) |
2.63E-02 |
Solubility(mol/l) |
1.56E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.21 |
Solubility(mg/ml) |
1.03E-01 |
Solubility(mol/l) |
6.11E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-4.42 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
2.21 |
