Common name
(3R,6S)-3,6-dimethyl-6-propyl-tetrahydropyran-2,4-dione
IUPAC name
(3R,6S)-3,6-dimethyl-6-propyl-tetrahydropyran-2,4-dione
SMILES
CC1(OC(=O)C(C(=O)C1)C)CCC
Common name
(3R,6S)-3,6-dimethyl-6-propyl-tetrahydropyran-2,4-dione
IUPAC name
(3R,6S)-3,6-dimethyl-6-propyl-tetrahydropyran-2,4-dione
SMILES
CC1(OC(=O)C(C(=O)C1)C)CCC
INCHI
InChI=1S/C10H16O3/c1-4-5-10(3)6-8(11)7(2)9(12)13-10/h7H,4-6H2,1-3H3/t7?,10-/m0/s1
FORMULA
C10H16O3
Common name
(3R,6S)-3,6-dimethyl-6-propyl-tetrahydropyran-2,4-dione
IUPAC name
(3R,6S)-3,6-dimethyl-6-propyl-tetrahydropyran-2,4-dione
Molecular weight
184.232
clogP
2.371
clogS
-2.516
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
43.37
Number of Rings
1
Rotatable Bond
2
| 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_5_0.mol2 | 1d4y | 0.813953 | -7.17 | C[C@@H]1[C@H](C[C@@](CC)(OC1=O)CCC)O | 14 |
| 1d4y_ligand_5_9.mol2 | 1d4y | 0.813953 | -7.13 | C(CC)[C@@H]1[C@H](C[C@@](CC)(OC1=O)C)O | 14 |
| 1d4y_ligand_4_0.mol2 | 1d4y | 0.813953 | -7.04 | C[C@@H]1[C@H](C[C@@](C)(OC1=O)CCC)O | 13 |
| 1d4y_ligand_4_4.mol2 | 1d4y | 0.813953 | -7.00 | C(CC)[C@@H]1[C@H](CC(C)(OC1=O)C)O | 13 |
| 1d4y_ligand_4_1.mol2 | 1d4y | 0.813953 | -6.88 | C[C@@H]1[C@H](C[C@@](CC)(OC1=O)C)O | 12 |
| 1d4y_ligand_4_17.mol2 | 1d4y | 0.813953 | -6.81 | C(CC)[C@@H]1[C@H](C[C@@H](CC)OC1=O)O | 13 |
| 1d4y_ligand_3_9.mol2 | 1d4y | 0.813953 | -6.72 | C[C@@H]1[C@H](C[C@@H](OC1=O)CCC)O | 12 |
| 1d4y_ligand_3_13.mol2 | 1d4y | 0.813953 | -6.68 | C(CC)[C@@H]1[C@H](C[C@@H](OC1=O)C)O | 12 |
| 1d4y_ligand_3_5.mol2 | 1d4y | 0.813953 | -6.68 | C(CC)[C@@H]1[C@H](C[C@@H](C)OC1=O)O | 12 |
| 1d4y_ligand_3_2.mol2 | 1d4y | 0.813953 | -6.57 | C[C@@H]1[C@H](C[C@@H](CC)OC1=O)O | 11 |
100 ,
11
