Common name
methyl 2,6-dimethylpyridine-3-carboxylate
IUPAC name
methyl 2,6-dimethylpyridine-3-carboxylate
SMILES
COC(=O)c1ccc(nc1C)C
Common name
methyl 2,6-dimethylpyridine-3-carboxylate
IUPAC name
methyl 2,6-dimethylpyridine-3-carboxylate
SMILES
COC(=O)c1ccc(nc1C)C
INCHI
InChI=1S/C9H11NO2/c1-6-4-5-8(7(2)10-6)9(11)12-3/h4-5H,1-3H3
FORMULA
C9H11NO2
Common name
methyl 2,6-dimethylpyridine-3-carboxylate
IUPAC name
methyl 2,6-dimethylpyridine-3-carboxylate
Molecular weight
165.189
clogP
2.115
clogS
-2.564
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
39.19
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01759 | Efonidipine |
|
; | For the treatment of hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ogn_ligand_1_2.mol2 | 4ogn | 0.80597 | -5.94 | Cc1ccc(cn1)C(=O)O | 10 |
| 4ogt_ligand_1_2.mol2 | 4ogt | 0.80597 | -5.91 | Cc1ccc(cn1)C(=O)O | 10 |
| 4odf_ligand_1_2.mol2 | 4odf | 0.80597 | -5.65 | c1(ccc(cn1)C(=O)O)C | 10 |
| 4eh5_ligand_1_1.mol2 | 4eh5 | 0.746269 | -5.93 | COC(=O)c1cccnc1 | 10 |
| 4i8x_ligand.mol2 | 4i8x | 0.682927 | -7.38 | c1(ccccc1)c1ncc(cc1)C(=O)O | 16 |
| 4eh5_ligand.mol2 | 4eh5 | 0.68 | -7.48 | c1ccccc1COC(=O)c1cccnc1 | 17 |
| 3c2o_ligand.mol2 | 3c2o | 0.65 | -6.82 | n1c(c(ccc1)C(=O)O)C(=O)O | 13 |
101 ,
11
