10-Oxotrans-
8-decenoic
acid
IUPAC name: (E)-10-oxodec-8-enoic acid
CAS Number: 69152-89-2
Class: Organic acid
Mushrooms contain this compound
2 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
O=CC=CCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C10H16O3 |
| Molecular wieght(g/mol) |
184.23 |
| Num. of Heavy atoms |
13 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.60 |
| Num. of Rotatable bonds |
8 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
51.68 |
| TPSA (square Angstrom) |
54.37 |
Lipophilicity
| iLOGP |
1.82 |
| XLOGP3 |
1.89 |
| WLOGP |
2.17 |
| MLOGP |
1.50 |
| Silicos-IT LOGP |
2.22 |
| Consensus LOGP |
1.92 |
Water Solubility
| ESOL |
|
| LogS |
-1.64 |
Solubility(mg/ml) |
4.17E+00 |
Solubility(mol/l) |
2.26E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-2.65 |
Solubility(mg/ml) |
4.08E-01 |
Solubility(mol/l) |
2.22E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.72 |
Solubility(mg/ml) |
3.50E+00 |
Solubility(mol/l) |
1.90E-02 |
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) |
-6.08 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| 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 |
2 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
2.19 |
Biological Activity
| Biological Activity |
JID |
| Antifungal |
11 |
| Antifungal |
11 |
| Antibacterial |
54 |
| Antifungal |
54 |
