Hexadecane
IUPAC name: Hexadecane
CAS Number: 544-76-3
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
Physicochemical Properties
| Formula |
C16H34 |
| Molecular wieght(g/mol) |
226.44 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
13 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
79.03 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
4.67 |
| XLOGP3 |
8.28 |
| WLOGP |
6.49 |
| MLOGP |
6.44 |
| Silicos-IT LOGP |
6.21 |
| Consensus LOGP |
6.42 |
Water Solubility
| ESOL |
|
| LogS |
-5.60 |
Solubility(mg/ml) |
5.66E-04 |
Solubility(mol/l) |
2.50E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-8.14 |
Solubility(mg/ml) |
1.63E-06 |
Solubility(mol/l) |
7.19E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.33 |
Solubility(mg/ml) |
1.06E-04 |
Solubility(mol/l) |
4.69E-07 |
Class |
Poorly 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) |
-1.80 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| 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 |
3 |
| Synthetic Accessibility |
2.26 |
