1,3-cyclohexanaedione, 2-propyl
IUPAC name: 2-propyl-1,3-Cyclohexanedione
CAS Number: 54244-73-4
Class: Ketone
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
CCCC1C(=O)CCCC1=O
Physicochemical Properties
| Formula |
C9H14O2 |
| Molecular wieght(g/mol) |
154.21 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
43.66 |
| TPSA (square Angstrom) |
34.14 |
Lipophilicity
| iLOGP |
1.77 |
| XLOGP3 |
1.45 |
| WLOGP |
1.72 |
| MLOGP |
0.97 |
| Silicos-IT LOGP |
2.43 |
| Consensus LOGP |
1.67 |
Water Solubility
| ESOL |
|
| LogS |
-1.58 |
Solubility(mg/ml) |
4.08E+00 |
Solubility(mol/l) |
2.64E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.77 |
Solubility(mg/ml) |
2.60E+00 |
Solubility(mol/l) |
1.69E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.27 |
Solubility(mg/ml) |
8.19E-01 |
Solubility(mol/l) |
5.31E-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) |
-6.21 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| 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 |
1 |
| Synthetic Accessibility |
1.68 |
