Responsive image

Common name

[(1S,3S,7R,8aR)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate

IUPAC name

[(1S,3S,7R,8aR)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate

SMILES

O(C=O)C1C2CC(C=CC2=CC(C1)O)C

Common name

[(1S,3S,7R,8aR)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate

IUPAC name

[(1S,3S,7R,8aR)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate

SMILES

O(C=O)C1C2CC(C=CC2=CC(C1)O)C

INCHI

InChI=1S/C12H16O3/c1-8-2-3-9-5-10(14)6-12(15-7-13)11(9)4-8/h2-3,5,7-8,10-12,14H,4,6H2,1H3/t8-,10+,11+,12-/m0/s1

FORMULA

C12H16O3

Responsive image

Common name

[(1S,3S,7R,8aR)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate

IUPAC name

[(1S,3S,7R,8aR)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate





Molecular weight

208.254

clogP

0.992

clogS

-0.525

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

46.53

Number of Rings

2

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00064 Pravastatin 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 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; For the treatment of hypercholesterolemia and to reduce the risk of cardiovascular disease.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1xdg_ligand_2_39.mol2 1xdg 0.835821 -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 0.835821 -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 0.835821 -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 0.835821 -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 0.835821 -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 0.835821 -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 0.756757 -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 0.756757 -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 0.756757 -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 0.756757 -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