Cycloeicosane
IUPAC name: cycloicosane
CAS Number: 296-56-0
Class: Hydrocarbon
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
C1CCCCCCCCCCCCCCCCCCC1
Physicochemical Properties
| Formula |
C20H40 |
| Molecular wieght(g/mol) |
280.53 |
| Num. of Heavy atoms |
20 |
| 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 |
96.14 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
4.38 |
| XLOGP3 |
8.43 |
| WLOGP |
7.80 |
| MLOGP |
6.99 |
| Silicos-IT LOGP |
5.83 |
| Consensus LOGP |
6.68 |
Water Solubility
| ESOL |
|
| LogS |
-6.89 |
Solubility(mg/ml) |
3.61E-05 |
Solubility(mol/l) |
1.29E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.30 |
Solubility(mg/ml) |
1.41E-06 |
Solubility(mol/l) |
5.02E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.45 |
Solubility(mg/ml) |
9.95E-04 |
Solubility(mol/l) |
3.55E-06 |
Class |
Moderately 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) |
-2.03 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.09 |
