Common name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
IUPAC name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
SMILES
O(C=O)C1C2CC(C=CC2=CC(C1)C)C
Common name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
IUPAC name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
SMILES
O(C=O)C1C2CC(C=CC2=CC(C1)C)C
INCHI
InChI=1S/C13H18O2/c1-9-3-4-11-5-10(2)7-13(15-8-14)12(11)6-9/h3-5,8-10,12-13H,6-7H2,1-2H3/t9-,10-,12+,13-/m0/s1
FORMULA
C13H18O2
Common name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
IUPAC name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
Molecular weight
206.281
clogP
1.975
clogS
-1.487
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00115 | Lovastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; 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; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For management as an adjunct to diet to reduce elevated total-C, LDL-C, apo B, and TG levels in patients with primary hypercholesterolemia and mixed dyslipidemia. For primary prevention of coronary heart disease and to slow progression of coronary atherosclerosis in patients with coronary heart disease. |
| 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. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xdg_ligand_2_39.mol2 | 1xdg | 1 | -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 | 1 | -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 | 1 | -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 | 1 | -7.48 | C[C@H]1[C@H](C=CC2=C[C@@H](C[C@@H]([C@H]12)OC=O)C)C | 16 |
| 1xdg_ligand_frag_8.mol2 | 1xdg | 1 | -7.34 | C1[C@@H]2C(=C[C@@H](C[C@@H]2OC=O)C)C=C[C@@H]1C | 15 |
| 1cqp_ligand_frag_0.mol2 | 1cqp | 1 | -7.32 | [C@@H]1(C[C@H](C=C2C=C[C@@H](C[C@@H]12)C)C)OC=O | 15 |
| 1xdd_ligand_2_8.mol2 | 1xdd | 0.888889 | -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 | 0.888889 | -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 | 0.888889 | -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 | 0.888889 | -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 |
100 ,
11
