Common name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate
IUPAC name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate
SMILES
O(C(=O)CC)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] propanoate
IUPAC name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate
SMILES
O(C(=O)CC)C1C2CC(C=CC2=CC(C1)C)C
INCHI
InChI=1S/C15H22O2/c1-4-15(16)17-14-9-11(3)7-12-6-5-10(2)8-13(12)14/h5-7,10-11,13-14H,4,8-9H2,1-3H3/t10-,11-,13+,14-/m0/s1
FORMULA
C15H22O2
Common name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate
IUPAC name
[(1S,3R,7R,8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate
Molecular weight
234.334
clogP
2.559
clogS
-2.280
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 |
|---|---|---|---|---|
| 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. |
1 ,
1
| 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 |
102 ,
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