Caprylic acid
IUPAC name: Octanoic acid
CAS Number: 124-07-2
Class: Fatty acid
Mushrooms contain this compound
3 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 6 |
เห็ดนางฟ้า |
Lung Oyster |
Pleurotus sajor-caju (Fr.) Sing |
Pleurotaceae |
| 9 |
เห็ดหูหนู |
Jew's ear |
Auricularia auricular-judae (Hooker) Underw. |
Auriculariaceae |
| 25 |
เห็ดขอนขาว |
- |
Lentinus squarrosulus Mont. |
Polyporaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C8H16O2 |
| Molecular wieght(g/mol) |
144.21 |
| Num. of Heavy atoms |
10 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.88 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
42.34 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
1.95 |
| XLOGP3 |
3.05 |
| WLOGP |
2.43 |
| MLOGP |
1.96 |
| Silicos-IT LOGP |
1.77 |
| Consensus LOGP |
2.23 |
Water Solubility
| ESOL |
|
| LogS |
-2.26 |
Solubility(mg/ml) |
7.93E-01 |
Solubility(mol/l) |
5.50E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.50 |
Solubility(mg/ml) |
4.57E-02 |
Solubility(mol/l) |
3.17E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.05 |
Solubility(mg/ml) |
1.30E+00 |
Solubility(mol/l) |
8.99E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.01 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.47 |
