Common name
6-methyl-2H-pyran-2,4(3H)-dione
IUPAC name
6-methyl-2H-pyran-2,4(3H)-dione
SMILES
O=C(C1)OC(C)=CC1=O
Common name
6-methyl-2H-pyran-2,4(3H)-dione
IUPAC name
6-methyl-2H-pyran-2,4(3H)-dione
SMILES
O=C(C1)OC(C)=CC1=O
INCHI
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2H,3H2,1H3
FORMULA
C6H6O3
Common name
6-methyl-2H-pyran-2,4(3H)-dione
IUPAC name
6-methyl-2H-pyran-2,4(3H)-dione
Molecular weight
126.110
clogP
2.926
clogS
-1.518
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
38.8
Number of Rings
0
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03243 | dehydroacetic acid |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5alr_ligand_1_3.mol2 | 5alr | 0.454545 | -5.63 | C(F)(F)(F)S | 5 |
| 4gto_ligand_1_8.mol2 | 4gto | 0.333333 | -5.77 | [S](O)(O)C(F)(F)F | 7 |
| 4lvt_ligand_1_15.mol2 | 4lvt | 0.333333 | -5.56 | C(F)(F)(F)[S](O)O | 7 |
| 4yas_ligand_frag_0.mol2 | 4yas | 0.3 | -5.97 | C(Cl)(Cl)Cl | 4 |
| 4mgd_ligand_frag_2.mol2 | 4mgd | 0.3 | -5.90 | C(Cl)(Cl)Cl | 4 |
| 4zow_ligand_frag_0.mol2 | 4zow | 0.3 | -5.50 | C(Cl)Cl | 3 |
| 1ct8_ligand_frag_1.mol2 | 1ct8 | 0.3 | -5.48 | ClCCl | 3 |
| 4djo_ligand_frag_15.mol2 | 4djo | 0.3 | -5.34 | C(Cl)Cl | 3 |
| 4oho_ligand_1_4.mol2 | 4oho | 0.277778 | -5.61 | [S@@](O)(N)C(F)(F)F | 7 |
811 ,
82
