Common name
4-(hydroxymethyl)-2-methyl-pyridin-3-ol
IUPAC name
4-(hydroxymethyl)-2-methyl-pyridin-3-ol
SMILES
n1c(c(c(cc1)CO)O)C
Common name
4-(hydroxymethyl)-2-methyl-pyridin-3-ol
IUPAC name
4-(hydroxymethyl)-2-methyl-pyridin-3-ol
SMILES
n1c(c(c(cc1)CO)O)C
INCHI
InChI=1S/C7H9NO2/c1-5-7(10)6(4-9)2-3-8-5/h2-3,9-10H,4H2,1H3
FORMULA
C7H9NO2
Common name
4-(hydroxymethyl)-2-methyl-pyridin-3-ol
IUPAC name
4-(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 PolarSurface 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 |
|---|---|---|---|---|---|
| 5aes_ligand_1_3.mol2 | 5aes | 1 | -6.20 | c1cnc(c(c1CO)O)C | 10 |
| 4en4_ligand_2_1.mol2 | 4en4 | 0.890909 | -6.37 | O(C)Cc1c(c(ncc1)C)O | 11 |
| 4ge4_ligand_1_1.mol2 | 4ge4 | 0.857143 | -7.05 | c1cc(c(c(n1)C)O)C | 9 |
| 4ge9_ligand_1_0.mol2 | 4ge9 | 0.857143 | -6.97 | Cc1ccnc(c1O)C | 9 |
| 3fq7_ligand_1_3.mol2 | 3fq7 | 0.857143 | -6.88 | Cc1c(c(ncc1)C)O | 9 |
| 4oma_ligand_1_0.mol2 | 4oma | 0.857143 | -6.79 | Cc1c(c(ncc1)C)O | 9 |
| 4mqp_ligand_1_3.mol2 | 4mqp | 0.857143 | -6.72 | c1cnc(c(c1C)O)C | 9 |
| 4gdy_ligand_1_1.mol2 | 4gdy | 0.857143 | -6.71 | Cc1ccnc(c1O)C | 9 |
| 1i41_ligand_1_0.mol2 | 1i41 | 0.857143 | -6.61 | Cc1c(c(ncc1)C)O | 9 |
102 ,
11
