Mevastatin
IUPAC name: [(1,7,8,8)-8-[2-[(2,4)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8-hexahydronaphthalen-1-yl] (2)-2-methylbutanoate
CAS Number: 73573-88-3
Class: statin
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
CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C
Physicochemical Properties
| Formula |
C23H34O5 |
| Molecular wieght(g/mol) |
390.51 |
| Num. of Heavy atoms |
28 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.74 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
109.12 |
| TPSA (square Angstrom) |
72.83 |
Lipophilicity
| iLOGP |
3.70 |
| XLOGP3 |
3.85 |
| WLOGP |
3.95 |
| MLOGP |
3.36 |
| Silicos-IT LOGP |
3.39 |
| Consensus LOGP |
3.65 |
Water Solubility
| ESOL |
|
| LogS |
-4.22 |
Solubility(mg/ml) |
2.33E-02 |
Solubility(mol/l) |
5.96E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.08 |
Solubility(mg/ml) |
3.28E-03 |
Solubility(mol/l) |
8.40E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.04 |
Solubility(mg/ml) |
3.55E-01 |
Solubility(mol/l) |
9.08E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.95 |
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 |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
5.56 |
