Undecane
IUPAC name: undecane
CAS Number: 1120-21-4
Class: Hydrocarbon
Mushrooms contain this compound
2 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCCCCC
Physicochemical Properties
| Formula |
C11H24 |
| Molecular wieght(g/mol) |
156.31 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
8 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
54.99 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
3.59 |
| XLOGP3 |
5.56 |
| WLOGP |
4.54 |
| MLOGP |
5.11 |
| Silicos-IT LOGP |
4.00 |
| Consensus LOGP |
4.56 |
Water Solubility
| ESOL |
|
| LogS |
-3.78 |
Solubility(mg/ml) |
2.57E-02 |
Solubility(mol/l) |
1.64E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-5.32 |
Solubility(mg/ml) |
7.47E-04 |
Solubility(mol/l) |
4.78E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.28 |
Solubility(mg/ml) |
8.15E-03 |
Solubility(mol/l) |
5.21E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.31 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
1.72 |
