Common name
(6R)-6-methyltetrahydropyran-2,4-dione
IUPAC name
(6R)-6-methyltetrahydropyran-2,4-dione
SMILES
CC1OC(=O)CC(=O)C1
Common name
(6R)-6-methyltetrahydropyran-2,4-dione
IUPAC name
(6R)-6-methyltetrahydropyran-2,4-dione
SMILES
CC1OC(=O)CC(=O)C1
INCHI
InChI=1S/C6H8O3/c1-4-2-5(7)3-6(8)9-4/h4H,2-3H2,1H3/t4-/m1/s1
FORMULA
C6H8O3
Common name
(6R)-6-methyltetrahydropyran-2,4-dione
IUPAC name
(6R)-6-methyltetrahydropyran-2,4-dione
Molecular weight
128.126
clogP
1.237
clogS
-0.903
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
43.37
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00787 | Tipranavir |
|
Anti-HIV Agents; Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For combination antiretroviral treatment of HIV-1 infected adult patients with evidence of viral replication, who are highly treatment-experienced or have HIV-1 strains resistant to multiple protease inhibitors. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_2_10.mol2 | 1d4y | 0.8 | -6.46 | CC1(OC(=O)C[C@H](C1)O)C | 10 |
| 1d4y_ligand_1_1.mol2 | 1d4y | 0.8 | -6.14 | C[C@H]1OC(=O)C[C@H](C1)O | 9 |
| 1d4y_ligand_1_2.mol2 | 1d4y | 0.8 | -6.14 | O1[C@H](C[C@@H](CC1=O)O)C | 9 |
| 1d4y_ligand_4_120.mol2 | 1d4y | 0.761905 | -6.88 | CC[C@]1(OC(=O)C[C@H](C1)O)CCC | 13 |
| 1d4y_ligand_3_0.mol2 | 1d4y | 0.761905 | -6.75 | C[C@@H]1[C@H](CC(C)(OC1=O)C)O | 11 |
| 1d4y_ligand_3_45.mol2 | 1d4y | 0.761905 | -6.75 | C(C)C[C@]1(C)OC(=O)C[C@H](C1)O | 12 |
| 1d4y_ligand_3_46.mol2 | 1d4y | 0.761905 | -6.59 | CC[C@]1(OC(=O)C[C@H](C1)O)C | 11 |
| 1d4y_ligand_2_0.mol2 | 1d4y | 0.761905 | -6.43 | C[C@@H]1[C@H](C[C@@H](C)OC1=O)O | 10 |
100 ,
11
