Simvastatin

Compound Structure

CAS Number: 79902-63-9

Molecular Mass: 418.6 g/mol

Formula: C25H38O5

Smiles: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Butanol 279.1 - 83.67 [34]
1-Butanol 282.2 - 88.56 [34]
1-Butanol 285.3 - 92.28 [34]
1-Butanol 288.5 - 98.8 [34]
1-Butanol 291.3 - 104.2 [34]
1-Butanol 296.1 - 112.5 [34]
1-Butanol 301.0 - 123.6 [34]
1-Butanol 305.8 - 134.3 [34]
1-Butanol 310.7 - 153.4 [34]
1-Butanol 315.5 - 175.9 [34]
1-Hexanol 279.1 - 74.65 [34]
1-Hexanol 282.2 - 77.6 [34]
1-Hexanol 285.3 - 85.4 [34]
1-Hexanol 288.5 - 91.37 [34]
1-Hexanol 291.3 - 97.57 [34]
1-Hexanol 296.1 - 109.2 [34]
1-Hexanol 301.0 - 124.1 [34]
1-Hexanol 305.8 - 134.9 [34]
1-Hexanol 310.7 - 153.3 [34]
1-Hexanol 315.5 - 172.4 [34]
1-Octanol 279.1 - 57.08 [34]
1-Octanol 282.2 - 59.75 [34]
1-Octanol 285.3 - 61.74 [34]
1-Octanol 288.5 - 63.69 [34]
1-Octanol 291.3 - 68.36 [34]
1-Octanol 296.1 - 74.57 [34]
1-Octanol 301.0 - 81.26 [34]
1-Octanol 305.8 - 88.52 [34]
1-Octanol 310.7 - 97.66 [34]
1-Octanol 315.5 - 105.2 [34]
1-Pentanol 279.1 - 73.19 [34]
1-Pentanol 282.2 - 79.0 [34]
1-Pentanol 285.3 - 84.42 [34]
1-Pentanol 288.5 - 90.6 [34]
1-Pentanol 291.3 - 97.04 [34]
1-Pentanol 296.1 - 108.2 [34]
1-Pentanol 301.0 - 121.2 [34]
1-Pentanol 305.8 - 138.1 [34]
1-Pentanol 310.7 - 151.7 [34]
1-Pentanol 315.5 - 167.8 [34]
1-Propanol 279.1 - 95.15 [34]
1-Propanol 282.2 - 99.6 [34]
1-Propanol 285.3 - 105.8 [34]
1-Propanol 288.5 - 113.3 [34]
1-Propanol 291.3 - 120.0 [34]
1-Propanol 296.1 - 133.7 [34]
1-Propanol 301.0 - 149.7 [34]
1-Propanol 305.8 - 168.6 [34]
1-Propanol 310.7 - 190.8 [34]
1-Propanol 315.5 - 216.9 [34]
2-Butanol 279.1 - 87.25 [34]
2-Butanol 282.2 - 90.65 [34]
2-Butanol 285.3 - 95.52 [34]
2-Butanol 288.5 - 100.7 [34]
2-Butanol 291.3 - 104.7 [34]
2-Butanol 296.1 - 108.5 [34]
2-Butanol 301.0 - 118.4 [34]
2-Butanol 305.8 - 129.8 [34]
2-Butanol 310.7 - 143.0 [34]
2-Butanol 315.5 - 158.0 [34]
Butyl acetate 279.1 - 75.62 [34]
Butyl acetate 282.2 - 79.65 [34]
Butyl acetate 285.3 - 83.76 [34]
Butyl acetate 288.5 - 89.26 [34]
Butyl acetate 291.3 - 93.5 [34]
Butyl acetate 296.1 - 101.7 [34]
Butyl acetate 301.0 - 112.5 [34]
Butyl acetate 305.8 - 121.9 [34]
Butyl acetate 310.7 - 132.7 [34]
Butyl acetate 315.5 - 145.1 [34]
Ethanol 279.1 - 89.83 [34]
Ethanol 282.2 - 95.11 [34]
Ethanol 285.3 - 101.8 [34]
Ethanol 288.5 - 109.4 [34]
Ethanol 291.3 - 118.6 [34]
Ethanol 296.1 - 134.6 [34]
Ethanol 301.0 - 149.3 [34]
Ethanol 305.8 - 167.0 [34]
Ethanol 310.7 - 187.0 [34]
Ethanol 315.5 - 210.7 [34]
Ethyl acetate 279.1 - 92.9 [34]
Ethyl acetate 282.2 - 96.96 [34]
Ethyl acetate 285.3 - 101.2 [34]
Ethyl acetate 288.5 - 107.5 [34]
Ethyl acetate 291.3 - 113.5 [34]
Ethyl acetate 296.1 - 123.4 [34]
Ethyl acetate 301.0 - 133.6 [34]
Ethyl acetate 305.8 - 145.4 [34]
Ethyl acetate 310.7 - 158.8 [34]
Ethyl acetate 315.5 - 174.3 [34]
Isobutyl Acetate 279.1 - 59.83 [34]
Isobutyl Acetate 282.2 - 62.22 [34]
Isobutyl Acetate 285.3 - 65.82 [34]
Isobutyl Acetate 288.5 - 68.7 [34]
Isobutyl Acetate 291.3 - 71.47 [34]
Isobutyl Acetate 296.1 - 77.59 [34]
Isobutyl Acetate 301.0 - 84.61 [34]
Isobutyl Acetate 305.8 - 92.7 [34]
Isobutyl Acetate 310.7 - 102.0 [34]
Isobutyl Acetate 315.5 - 112.7 [34]
Methyl acetate 279.1 - 94.94 [34]
Methyl acetate 282.2 - 98.37 [34]
Methyl acetate 285.3 - 102.5 [34]
Methyl acetate 288.5 - 105.4 [34]
Methyl acetate 291.3 - 110.1 [34]
Methyl acetate 296.1 - 118.4 [34]
Methyl acetate 301.0 - 126.5 [34]
Methyl acetate 305.8 - 138.9 [34]
Methyl acetate 310.7 - 153.1 [34]
Methyl acetate 315.5 - 169.5 [34]
Propyl acetate 279.1 - 78.95 [34]
Propyl acetate 282.2 - 81.65 [34]
Propyl acetate 285.3 - 84.99 [34]
Propyl acetate 288.5 - 88.33 [34]
Propyl acetate 291.3 - 92.04 [34]
Propyl acetate 296.1 - 98.59 [34]
Propyl acetate 301.0 - 105.7 [34]
Propyl acetate 305.8 - 114.9 [34]
Propyl acetate 310.7 - 125.5 [34]
Propyl acetate 315.5 - 137.6 [34]
isopropyl acetate 279.1 - 61.23 [34]
isopropyl acetate 282.2 - 64.01 [34]
isopropyl acetate 285.3 - 68.37 [34]
isopropyl acetate 288.5 - 72.69 [34]
isopropyl acetate 291.3 - 76.81 [34]
isopropyl acetate 296.1 - 84.9 [34]
isopropyl acetate 301.0 - 93.8 [34]
isopropyl acetate 305.8 - 105.2 [34]
isopropyl acetate 310.7 - 115.5 [34]
isopropyl acetate 315.5 - 127.4 [34]

Molecule 3D descriptors

Descriptor Value
PMI1 2107.3385
PMI2 6635.7807
PMI3 7540.1984
NPR1 0.2795
NPR2 0.8801
RadiusOfGyration 4.4103
InertialShapeFactor 0.0004
Eccentricity 0.9602
Asphericity 0.3835
SpherocityIndex 0.2827
PBF 1.1385