Hexadecanamide
IUPAC name: hexadecanamide
CAS Number: 629-54-9
Class: Fatty acid
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
CCCCCCCCCCCCCCCC(=O)N
Physicochemical Properties
| Formula |
C16H33NO |
| Molecular wieght(g/mol) |
255.44 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.94 |
| Num. of Rotatable bonds |
14 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
81.93 |
| TPSA (square Angstrom) |
43.09 |
Lipophilicity
| iLOGP |
3.87 |
| XLOGP3 |
6.52 |
| WLOGP |
4.95 |
| MLOGP |
3.79 |
| Silicos-IT LOGP |
5.01 |
| Consensus LOGP |
4.83 |
Water Solubility
| ESOL |
|
| LogS |
-4.61 |
Solubility(mg/ml) |
6.31E-03 |
Solubility(mol/l) |
2.47E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.22 |
Solubility(mg/ml) |
1.53E-05 |
Solubility(mol/l) |
6.00E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.53 |
Solubility(mg/ml) |
7.57E-04 |
Solubility(mol/l) |
2.96E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.23 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
2.12 |
