Common name
butyric acid
IUPAC name
butyric acid
SMILES
CCCC(=O)O
Common name
butyric acid
IUPAC name
butyric acid
SMILES
CCCC(=O)O
INCHI
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
FORMULA
C4H8O2
Common name
butyric acid
IUPAC name
butyric acid
Molecular weight
88.105
clogP
0.133
clogS
-0.349
Frequency
0.0131
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02195 | butonate |
|
Insecticide | Insecticide |
| FDBD02626 | 4-CPB |
|
Herbicide | Herbicide |
| FDBD02627 | 2,4-DB |
|
Herbicide | Herbicide |
| FDBD02628 | 3,4-DB |
|
Herbicide | Herbicide |
| FDBD02629 | MCPB |
|
Herbicide | Herbicide |
| FDBD02630 | 2,4,5-TB |
|
Herbicide | Herbicide |
| FDBD02878 | pelargonic acid |
|
Herbicide | Herbicide |
| FDBD03258 | pentachlorophenyl laurate |
|
Fungicide | Fungicide |
38 ,
4
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1q_ligand_2_0.mol2 | 2c1q | 1 | -6.47 | CCCC(=O)O | 6 |
| 4igr_ligand_3_6.mol2 | 4igr | 1 | -6.41 | C[C@@H](CC)C(=O)O | 7 |
| 2avi_ligand_2_0.mol2 | 2avi | 1 | -6.40 | C(=O)(O)CCC | 6 |
| 4nwd_ligand_3_6.mol2 | 4nwd | 1 | -6.39 | C([C@@H](C(=O)O)C)C | 7 |
| 2i4j_ligand_1_0.mol2 | 2i4j | 1 | -6.37 | [C@H](C(=O)O)(C)CC | 7 |
| 1d6s_ligand_2_7.mol2 | 1d6s | 1 | -6.35 | C(C)CC(=O)O | 6 |
| 2i4z_ligand_1_0.mol2 | 2i4z | 1 | -6.34 | [C@@H](C(=O)O)(C)CC | 7 |
| 4igt_ligand_3_6.mol2 | 4igt | 1 | -6.34 | C[C@@H](CC)C(=O)O | 7 |
433 ,
44
