Common name
methyl (1R)-2,2-dimethylcyclopropanecarboxylate
IUPAC name
methyl (1R)-2,2-dimethylcyclopropanecarboxylate
SMILES
C1(CC1C(=O)OC)(C)C
Common name
methyl (1R)-2,2-dimethylcyclopropanecarboxylate
IUPAC name
methyl (1R)-2,2-dimethylcyclopropanecarboxylate
SMILES
C1(CC1C(=O)OC)(C)C
INCHI
InChI=1S/C7H12O2/c1-7(2)4-5(7)6(8)9-3/h5H,4H2,1-3H3/t5-/m0/s1
FORMULA
C7H12O2
Common name
methyl (1R)-2,2-dimethylcyclopropanecarboxylate
IUPAC name
methyl (1R)-2,2-dimethylcyclopropanecarboxylate
Molecular weight
128.169
clogP
1.379
clogS
-1.279
Frequency
0.0110
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01349 | Permethrin |
|
Enzyme Inhibitors; Insecticides; Ectoparasiticides for Topical Use, Incl. Insecticides; Ectoparaciticides, Insecticides and Repellents; Antiparasitic Products, Insecticides and Repellents; Ectoparasiticides, Incl. Scabicides; Ectoparasiticides, Incl. Scabicides, Insecticides and Repellents; Pyrethrines, Incl. Synthetic Compounds; Pyrethrins and Pyrethroids; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; | For the treatment of infestation with . |
| FDBD02224 | tetramethrin |
|
Insecticide | Insecticide |
| FDBD02238 | barthrin |
|
Insecticide | Insecticide |
| FDBD02239 | bifenthrin |
|
Insecticide | Insecticide |
| FDBD02240 | kappa-bifenthrin |
|
Insecticide | Insecticide |
| FDBD02241 | bioethanomethrin |
|
Insecticide | Insecticide |
| FDBD02244 | bromethrin |
|
Insecticide | Insecticide |
| FDBD02245 | butethrin |
|
Insecticide | Insecticide |
| FDBD02259 | dimefluthrin |
|
Insecticide | Insecticide |
| FDBD02260 | dimethrin |
|
Insecticide | Insecticide |
32 ,
4
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4foc_ligand_1_0.mol2 | 4foc | 0.777778 | -6.04 | COC(=O)C1CCCCC1 | 10 |
| 3is9_ligand_3_83.mol2 | 3is9 | 0.772727 | -6.01 | C(CC(=O)OC)C | 7 |
| 1hbv_ligand_1_11.mol2 | 1hbv | 0.772727 | -5.97 | C(C)(C)CC(=O)OC | 8 |
| 1p6d_ligand_3_440.mol2 | 1p6d | 0.772727 | -5.96 | CCCC(=O)OC | 7 |
| 3e3c_ligand_3_52.mol2 | 3e3c | 0.772727 | -5.96 | C(C)CC(=O)OC | 7 |
| 4wn5_ligand_3_676.mol2 | 4wn5 | 0.772727 | -5.96 | C(CC(=O)OC)C | 7 |
| 4tnw_ligand_3_216.mol2 | 4tnw | 0.772727 | -5.93 | CCCC(=O)OC | 7 |
| 1ksn_ligand_2_12.mol2 | 1ksn | 0.772727 | -5.74 | C(C)[C@@H](C)C(=O)OC | 8 |
| 1ezq_ligand_2_18.mol2 | 1ezq | 0.772727 | -5.70 | C(C)[C@@H](C)C(=O)OC | 8 |
| 1i5r_ligand_3_156.mol2 | 1i5r | 0.772727 | -5.69 | C(C)CC(=O)OC | 7 |
289 ,
29
