Common name
[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
IUPAC name
[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
SMILES
CC1C2C(=CC(CC2OC(=O)C(C)C)C)C=CC1C
Common name
[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
IUPAC name
[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
SMILES
CC1C2C(=CC(CC2OC(=O)C(C)C)C)C=CC1C
INCHI
InChI=1S/C17H26O2/c1-10(2)17(18)19-15-9-11(3)8-14-7-6-12(4)13(5)16(14)15/h6-8,10-13,15-16H,9H2,1-5H3/t11-,12-,13-,15-,16+/m0/s1
FORMULA
C17H26O2
Common name
[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
IUPAC name
[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
Molecular weight
262.387
clogP
2.875
clogS
-2.463
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00506 | Simvastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; Hypolipidemic Agents; Drugs Used in Diabetes; Alimentary Tract and Metabolism; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Blood Glucose Lowering Drugs, Excl. Insulins; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of hypercholesterolemia and for the reduction in the risk of cardiac heart disease mortality and cardiovascular events. It can also be used in adolescent patients for the treatment of heterozygous familial hypercholesterolemia. |
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xdd_ligand_2_8.mol2 | 1xdd | 1 | -8.16 | C[C@@H]1[C@H]2[C@H](C[C@H](C=C2C=C[C@@H]1C)C)OC(=O)CC | 18 |
| 1xdd_ligand_1_1.mol2 | 1xdd | 1 | -7.98 | [C@@H]1(C[C@H](C=C2[C@H]1C[C@H](C=C2)C)C)OC(=O)CC | 17 |
| 1xdg_ligand_2_42.mol2 | 1xdg | 1 | -7.96 | [C@H]1([C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)CC)C)C=C[C@@H]1C)C | 18 |
| 1cqp_ligand_2_2.mol2 | 1cqp | 1 | -7.94 | C(C)C(=O)O[C@H]1C[C@H](C=C2C=C[C@@H]([C@H](C)[C@@H]12)C)C | 18 |
| 1xdg_ligand_1_8.mol2 | 1xdg | 1 | -7.79 | C1[C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)CC)C)C=C[C@@H]1C | 17 |
| 1cqp_ligand_1_3.mol2 | 1cqp | 1 | -7.77 | C(C)C(=O)O[C@H]1C[C@H](C=C2C=C[C@@H](C[C@@H]12)C)C | 17 |
| 1xdg_ligand_2_39.mol2 | 1xdg | 0.888889 | -7.51 | [C@H]1([C@@H]2C(=C[C@@H](C[C@@H]2OC=O)C)C=C[C@@H]1C)CC | 17 |
| 1xdg_ligand_1_7.mol2 | 1xdg | 0.888889 | -7.50 | [C@H]1([C@@H]2C(=C[C@@H](C[C@@H]2OC=O)C)C=C[C@@H]1C)C | 16 |
| 1cqp_ligand_2_0.mol2 | 1cqp | 0.888889 | -7.49 | CC[C@H]1[C@H](C=CC2=C[C@@H](C[C@@H]([C@H]12)OC=O)C)C | 17 |
| 1cqp_ligand_1_0.mol2 | 1cqp | 0.888889 | -7.48 | C[C@H]1[C@H](C=CC2=C[C@@H](C[C@@H]([C@H]12)OC=O)C)C | 16 |
