Nonanoic acid
IUPAC name: Nonanoic acid
CAS Number: 112-05-0
Class: Fatty acid
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(=O)O
Physicochemical Properties
| Formula |
C9H18O2 |
| Molecular wieght(g/mol) |
158.24 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.89 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
47.15 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
2.30 |
| XLOGP3 |
3.42 |
| WLOGP |
2.82 |
| MLOGP |
2.28 |
| Silicos-IT LOGP |
2.20 |
| Consensus LOGP |
2.60 |
Water Solubility
| ESOL |
|
| LogS |
-2.51 |
Solubility(mg/ml) |
4.85E-01 |
Solubility(mol/l) |
3.06E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.88 |
Solubility(mg/ml) |
2.07E-02 |
Solubility(mol/l) |
1.31E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.46 |
Solubility(mg/ml) |
5.46E-01 |
Solubility(mol/l) |
3.45E-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) |
-4.84 |
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 |
1.57 |
