3,5,5-trimethyl-2-hydroxy-1-cyclohexanone-2-ene
IUPAC name: 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CAS Number: 4883-60-7
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
CC1=C(O)C(=O)CC(C1)(C)C
Physicochemical Properties
| Formula |
C9H14O2 |
| Molecular wieght(g/mol) |
154.21 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.67 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
44.30 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
2.02 |
| XLOGP3 |
1.50 |
| WLOGP |
2.21 |
| MLOGP |
0.97 |
| Silicos-IT LOGP |
2.05 |
| Consensus LOGP |
1.75 |
Water Solubility
| ESOL |
|
| LogS |
-1.74 |
Solubility(mg/ml) |
2.80E+00 |
Solubility(mol/l) |
1.82E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.89 |
Solubility(mg/ml) |
1.98E+00 |
Solubility(mol/l) |
1.29E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.97 |
Solubility(mg/ml) |
1.67E+00 |
Solubility(mol/l) |
1.08E-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) |
-6.18 |
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 |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.53 |
