7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
IUPAC name: 7,9-di-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
CAS Number: 82304-66-3
Class: Alkane
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 |
3D Structure
2D Structure
Compound Properties
SMILES
O=C1CCC2(O1)C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)CPhysicochemical Properties
| Formula | C17H24O3 |
| Molecular wieght(g/mol) | 276.37 |
| Num. of Heavy atoms | 20 |
| Num. of Aromatic Heavy atoms | 0 |
| Fraction Csp3 | 0.65 |
| Num. of Rotatable bonds | 2 |
| Num. of H-bond acceptors | 3 |
| Num. of H-bonds donors | 0 |
| Molar Refractivity | 79.66 |
| TPSA (square Angstrom) | 43.37 |
Lipophilicity
| iLOGP | 2.91 |
| XLOGP3 | 3.81 |
| WLOGP | 3.59 |
| MLOGP | 2.87 |
| Silicos-IT LOGP | 3.82 |
| Consensus LOGP | 3.40 |
Water Solubility
| ESOL | |||||||
|---|---|---|---|---|---|---|---|
| LogS | -3.82 | Solubility(mg/ml) | 4.17E-02 | Solubility(mol/l) | 1.51E-04 | Class | Soluble |
| Ali | |||||||
| LogS | -4.42 | Solubility(mg/ml) | 1.06E-02 | Solubility(mol/l) | 3.84E-05 | Class | Moderately soluble |
| Silicos-IT | |||||||
| LogS | -3.81 | Solubility(mg/ml) | 4.33E-02 | Solubility(mol/l) | 1.57E-04 | Class | Soluble |
Pharmacokinetics
| GI absorbtion | High |
| BBB permeant | Yes |
| Pgp substrate | No |
| CYP1A2 inhibitor | No |
| CYP2C19 inhibitor | Yes |
| CYP2C9 inhibitor | Yes |
| CYP2D6 inhibitor | No |
| CYP3A4 inhibitor | No |
| Log Kp (skin permeation) (cm/s) | -5.28 |
Druglikeness
| Lipinski Num. violations | 0 |
| Ghose Num. violations | 0 |
| Veber Num. violations | 0 |
| Egan Num. violations | 0 |
| Muegge Num. violations | 0 |
| Bioavailability Score | 0.55 |
Medicinal Chemistry
| PAINS Num. of alerts | 0 |
| Brenk Num. of alerts | 0 |
| Leadlikeness Num. of violations | 1 |
| Synthetic Accessibility | 4.35 |
Biological Activity
| Biological Activity | JID |
|---|