Common name
N,N-dimethyl-1-(5-methyl-2-furyl)methanamine
IUPAC name
N,N-dimethyl-1-(5-methyl-2-furyl)methanamine
SMILES
o1c(ccc1C)CN(C)C
Common name
N,N-dimethyl-1-(5-methyl-2-furyl)methanamine
IUPAC name
N,N-dimethyl-1-(5-methyl-2-furyl)methanamine
SMILES
o1c(ccc1C)CN(C)C
INCHI
InChI=1S/C8H13NO/c1-7-4-5-8(10-7)6-9(2)3/h4-5H,6H2,1-3H3
FORMULA
C8H13NO
Common name
N,N-dimethyl-1-(5-methyl-2-furyl)methanamine
IUPAC name
N,N-dimethyl-1-(5-methyl-2-furyl)methanamine
Molecular weight
139.195
clogP
1.567
clogS
-2.183
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
16.38
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00723 | Ranitidine |
|
Anti-Ulcer Agents; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; H2 Antagonists; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used in the treatment of peptic ulcer disease (PUD), dyspepsia, stress ulcer prophylaxis, and gastroesophageal reflux disease (GERD). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xkk_ligand_2_17.mol2 | 1xkk | 0.906977 | -5.38 | c1(ccco1)C[NH2+]C | 8 |
| 1xkk_ligand_3_36.mol2 | 1xkk | 0.8125 | -5.47 | c1(ccco1)C[NH2+]CC | 9 |
| 4bdc_ligand_2_2.mol2 | 4bdc | 0.764706 | -5.61 | C(=O)NCc1occc1 | 9 |
| 2uy5_ligand_2_0.mol2 | 2uy5 | 0.72093 | -6.33 | C(c1ccco1)[NH3+] | 7 |
| 2xn5_ligand_2_5.mol2 | 2xn5 | 0.72093 | -5.90 | C([NH3+])c1ccco1 | 7 |
100 ,
11
