Common name
5-(hydroxymethyl)-2-methyl-pyridin-3-ol
IUPAC name
5-(hydroxymethyl)-2-methyl-pyridin-3-ol
SMILES
n1c(c(cc(c1)CO)O)C
Common name
5-(hydroxymethyl)-2-methyl-pyridin-3-ol
IUPAC name
5-(hydroxymethyl)-2-methyl-pyridin-3-ol
SMILES
n1c(c(cc(c1)CO)O)C
INCHI
InChI=1S/C7H9NO2/c1-5-7(10)2-6(4-9)3-8-5/h2-3,9-10H,4H2,1H3
FORMULA
C7H9NO2
Common name
5-(hydroxymethyl)-2-methyl-pyridin-3-ol
IUPAC name
5-(hydroxymethyl)-2-methyl-pyridin-3-ol
Molecular weight
139.152
clogP
1.152
clogS
-1.336
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total Polar
Surface Area
53.35
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00054 | Pyridoxine |
|
Vitamin B Complex; Vitamins; Alimentary Tract and Metabolism; | For the treatment of vitamin B6 deficiency and for the prophylaxis of isoniazid-induced peripheral neuropathy. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ge4_ligand_2_4.mol2 | 4ge4 | 1 | -6.91 | c1c(cc(c(n1)C)O)CO | 10 |
| 1m7y_ligand_2_8.mol2 | 1m7y | 1 | -6.81 | C(O)c1cc(c(nc1)C)O | 10 |
| 4ge9_ligand_2_13.mol2 | 4ge9 | 1 | -6.79 | C(O)c1cc(c(nc1)C)O | 10 |
| 3fq7_ligand_2_0.mol2 | 3fq7 | 1 | -6.72 | OCc1cc(c(nc1)C)O | 10 |
| 4oma_ligand_2_9.mol2 | 4oma | 1 | -6.66 | n1c(c(cc(c1)CO)O)C | 10 |
| 2fq6_ligand_2_8.mol2 | 2fq6 | 1 | -6.65 | OCc1cnc(c(c1)O)C | 10 |
| 1m0q_ligand_2_12.mol2 | 1m0q | 1 | -6.60 | C(c1cc(c(nc1)C)O)O | 10 |
| 2gqn_ligand_2_25.mol2 | 2gqn | 1 | -6.59 | c1c(c(ncc1CO)C)O | 10 |
| 4mqp_ligand_2_5.mol2 | 4mqp | 1 | -6.59 | C(c1cnc(c(c1)O)C)O | 10 |
105 ,
11
