Common name
(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
IUPAC name
(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILES
C(=C(Br)Br)[C@@H]1C(C)([C@@H]1C(=O)O)C
Common name
(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
IUPAC name
(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILES
C(=C(Br)Br)[C@@H]1C(C)([C@@H]1C(=O)O)C
INCHI
InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1
FORMULA
C8H10Br2O2
Common name
(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
IUPAC name
(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
Molecular weight
297.972
clogP
2.157
clogS
-2.170
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02244 | bromethrin |
|
Insecticide | Insecticide |
| FDBD02258 | deltamethrin |
|
Insecticide | Insecticide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jr1_ligand_2_4.mol2 | 1jr1 | 0.65625 | -5.49 | C(CC(=O)O)C(=C)C | 8 |
| 1jr1_ligand_3_0.mol2 | 1jr1 | 0.567568 | -5.66 | C/C=C(/CCC(=O)O)\C | 9 |
| 3jrs_ligand_2_0.mol2 | 3jrs | 0.5625 | -6.13 | C(=C)[C@H](CC(=O)O)C | 8 |
| 3jyj_ligand_2_5.mol2 | 3jyj | 0.5625 | -5.68 | C(C(=O)O)CC=C | 7 |
| 1fdq_ligand_2_0.mol2 | 1fdq | 0.5625 | -5.60 | C(=O)(O)CCC=C | 7 |
| 1vyg_ligand.mol2 | 1vyg | 0.534884 | -9.02 | C(=O)(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O | 23 |
| 1gnj_ligand.mol2 | 1gnj | 0.534884 | -8.95 | C(=O)(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O | 23 |
| 1adl_ligand.mol2 | 1adl | 0.534884 | -8.02 | C(=O)(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O | 23 |
276 ,
28
