3-Octanone
IUPAC name: octan-3-one
CAS Number: 106-68-3
Class: Ketone
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
CCCCCC(=O)CC
Physicochemical Properties
| Formula |
C8H16O |
| Molecular wieght(g/mol) |
128.21 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.88 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
40.77 |
| TPSA (square Angstrom) |
17.07 |
Lipophilicity
| iLOGP |
2.39 |
| XLOGP3 |
2.33 |
| WLOGP |
2.55 |
| MLOGP |
2.07 |
| Silicos-IT LOGP |
2.29 |
| Consensus LOGP |
2.33 |
Water Solubility
| ESOL |
|
| LogS |
-1.77 |
Solubility(mg/ml) |
2.16E+00 |
Solubility(mol/l) |
1.69E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-2.33 |
Solubility(mg/ml) |
6.03E-01 |
Solubility(mol/l) |
4.70E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.59 |
Solubility(mg/ml) |
3.32E-01 |
Solubility(mol/l) |
2.59E-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) |
-5.43 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.43 |
