9-octadecenamide, (Z) [cis-linoleic amide]
IUPAC name: octadec-9-enamide
CAS Number: 3322-62-1
Class: amide
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
CCCCCCCCC=CCCCCCCCC(=O)N
Physicochemical Properties
| Formula |
C18H35NO |
| Molecular wieght(g/mol) |
281.48 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
15 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
91.07 |
| TPSA (square Angstrom) |
43.09 |
Lipophilicity
| iLOGP |
4.22 |
| XLOGP3 |
6.99 |
| WLOGP |
5.51 |
| MLOGP |
4.16 |
| Silicos-IT LOGP |
5.71 |
| Consensus LOGP |
5.32 |
Water Solubility
| ESOL |
|
| LogS |
-5.00 |
Solubility(mg/ml) |
2.82E-03 |
Solubility(mol/l) |
1.00E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.71 |
Solubility(mg/ml) |
5.49E-06 |
Solubility(mol/l) |
1.95E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.61 |
Solubility(mg/ml) |
6.89E-04 |
Solubility(mol/l) |
2.45E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.05 |
Druglikeness
| Lipinski Num. violations |
1 |
| 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 |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
2.97 |
