7-hexyldocosane
IUPAC name: 7-hexyldocosane
CAS Number: 55373-86-9
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
CCCCCCCCCCCCCCCC(CCCCCC)CCCCCC
Physicochemical Properties
| Formula |
C28H58 |
| Molecular wieght(g/mol) |
394.76 |
| Num. of Heavy atoms |
28 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
24 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
136.71 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
7.23 |
| XLOGP3 |
15.09 |
| WLOGP |
11.02 |
| MLOGP |
9.06 |
| Silicos-IT LOGP |
11.36 |
| Consensus LOGP |
10.75 |
Water Solubility
| ESOL |
|
| LogS |
-10.21 |
Solubility(mg/ml) |
2.43E-08 |
Solubility(mol/l) |
6.16E-11 |
Class |
Insoluble |
| Ali |
|
| LogS |
-15.21 |
Solubility(mg/ml) |
2.43E-13 |
Solubility(mol/l) |
6.16E-16 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-10.73 |
Solubility(mg/ml) |
7.33E-09 |
Solubility(mol/l) |
1.86E-11 |
Class |
Insoluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
2.01 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| 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 |
3.69 |
