Common name
ethyl cyclohexanecarboxylate
IUPAC name
ethyl cyclohexanecarboxylate
SMILES
C1(CCCCC1)C(=O)OCC
Common name
ethyl cyclohexanecarboxylate
IUPAC name
ethyl cyclohexanecarboxylate
SMILES
C1(CCCCC1)C(=O)OCC
INCHI
InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
FORMULA
C9H16O2
Common name
ethyl cyclohexanecarboxylate
IUPAC name
ethyl cyclohexanecarboxylate
Molecular weight
156.222
clogP
2.128
clogS
-1.783
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00666 | Dicyclomine |
|
For the treatment of functional bowel/irritable bowel syndrome |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5d1r_ligand.mol2 | 5d1r | 0.966667 | -8.07 | C(CCCCCCCCC)CC(=O)OC(C)C | 18 |
| 4foc_ligand_1_0.mol2 | 4foc | 0.866667 | -6.04 | COC(=O)C1CCCCC1 | 10 |
| 4nzn_ligand_1_1.mol2 | 4nzn | 0.78125 | -5.74 | C1(CCCCC1)OC(=O)C | 10 |
| 4hn2_ligand_1_10.mol2 | 4hn2 | 0.78125 | -5.16 | O(C(=O)C)C1CCCCC1 | 10 |
| 2dbl_ligand.mol2 | 2dbl | 0.769231 | -9.84 | C1C[C@H](OC(=O)CCC(=O)O)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C | 31 |
131 ,
14
