D,L-Mevalonic acid lactone
IUPAC name: 4-hydroxy-4-(trideuteriomethyl)oxan-2-one
CAS Number: 61219-76-9
Class: Ketone
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
O=C1OCC[C@@](C1)(O)C([2H])([2H])[2H]
Physicochemical Properties
| Formula |
C6H7D3O3 |
| Molecular wieght(g/mol) |
133.16 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
31.33 |
| TPSA (square Angstrom) |
46.53 |
Lipophilicity
| iLOGP |
1.22 |
| XLOGP3 |
-0.25 |
| WLOGP |
0.07 |
| MLOGP |
0.00 |
| Silicos-IT LOGP |
1.04 |
| Consensus LOGP |
0.42 |
Water Solubility
| ESOL |
|
| LogS |
-0.51 |
Solubility(mg/ml) |
4.13E+01 |
Solubility(mol/l) |
3.10E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.27 |
Solubility(mg/ml) |
7.17E+01 |
Solubility(mol/l) |
5.38E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-0.66 |
Solubility(mg/ml) |
2.91E+01 |
Solubility(mol/l) |
2.18E-01 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.29 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| 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 |
2.08 |
