Common name
cyclohexane-1,3-dione
IUPAC name
cyclohexane-1,3-dione
SMILES
O=C1CC(=O)CCC1
Common name
cyclohexane-1,3-dione
IUPAC name
cyclohexane-1,3-dione
SMILES
O=C1CC(=O)CCC1
INCHI
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
FORMULA
C6H8O2
Common name
cyclohexane-1,3-dione
IUPAC name
cyclohexane-1,3-dione
Molecular weight
112.127
clogP
1.804
clogS
-1.265
Frequency
0.0024
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
34.14
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00232 | Nitisinone |
|
Enzyme Inhibitors; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; | Used as an adjunct to dietary restriction of tyrosine and phenylalanine in the treatment of hereditary tyrosinemia type 1. |
| FDBD02466 | fenquinotrione |
|
Herbicide | Herbicide |
| FDBD02467 | ketospiradox |
|
Herbicide | Herbicide |
| FDBD02469 | mesotrione |
|
Herbicide | Herbicide |
| FDBD02470 | sulcotrione |
|
Herbicide | Herbicide |
| FDBD02471 | tefuryltrione |
|
Herbicide | Herbicide |
| FDBD02472 | tembotrione |
|
Herbicide | Herbicide |
7 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1so2_ligand_frag_2.mol2 | 1so2 | 0.857143 | -5.84 | C1CCCCC1=O | 7 |
| 2wuf_ligand_2_9.mol2 | 2wuf | 0.8125 | -7.12 | C([C@@H]1[C@H]2CCC(=O)[C@]2(CCC1=O)C)C | 14 |
| 2wuf_ligand_1_4.mol2 | 2wuf | 0.8125 | -6.94 | C[C@@H]1[C@H]2CCC(=O)[C@]2(CCC1=O)C | 13 |
| 2wuf_ligand_frag_5.mol2 | 2wuf | 0.8125 | -6.63 | C1[C@H]2CCC(=O)[C@]2(CCC1=O)C | 12 |
| 3hd3_ligand_1_9.mol2 | 3hd3 | 0.8 | -6.23 | C(=O)C1CCCCC1 | 8 |
| 1so2_ligand_1_1.mol2 | 1so2 | 0.8 | -6.05 | [C@@H]1(CCCCC1=O)C | 8 |
| 2ko7_ligand_frag_1.mol2 | 2ko7 | 0.8 | -5.80 | O=C1CC[C@H](C[C@@H]1C)C | 9 |
| 1q6k_ligand_1_1.mol2 | 1q6k | 0.8 | -5.58 | C1CCCCC1CC=O | 9 |
| 1dbk_ligand.mol2 | 1dbk | 0.75 | -9.22 | C1CC(=O)C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C | 22 |
185 ,
19
