Responsive image

Common name

[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

IUPAC name

[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

SMILES

CC1C2C(=CC(CC2OC(=O)CC)C)C=CC1C

Common name

[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

IUPAC name

[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

SMILES

CC1C2C(=CC(CC2OC(=O)CC)C)C=CC1C

INCHI

InChI=1S/C16H24O2/c1-5-15(17)18-14-9-10(2)8-13-7-6-11(3)12(4)16(13)14/h6-8,10-12,14,16H,5,9H2,1-4H3/t10-,11-,12-,14-,16+/m0/s1

FORMULA

C16H24O2

Responsive image

Common name

[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

IUPAC name

[(1S,3R,7S,8S,8aR)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate





Molecular weight

248.361

clogP

2.657

clogS

-2.435

Frequency

0.0003





HBond Acceptor

2

HBond Donor

0

Total Polar
Surface Area

26.3

Number of Rings

2

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00115 Lovastatin Responsive image 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 , 11