Common name
2-(1-methyl-4-oxa-1λ4-azacyclohex-1-yl)ethanol
IUPAC name
2-(1-methyl-4-oxa-1λ4-azacyclohex-1-yl)ethanol
SMILES
O1CC[N](CC1)(C)CCO
Common name
2-(1-methyl-4-oxa-1λ4-azacyclohex-1-yl)ethanol
IUPAC name
2-(1-methyl-4-oxa-1λ4-azacyclohex-1-yl)ethanol
SMILES
O1CC[N](CC1)(C)CCO
INCHI
InChI=1S/C7H16NO2/c1-8(2-5-9)3-6-10-7-4-8/h9H,2-7H2,1H3
FORMULA
C7H16NO2
Common name
2-(1-methyl-4-oxa-1λ4-azacyclohex-1-yl)ethanol
IUPAC name
2-(1-methyl-4-oxa-1λ4-azacyclohex-1-yl)ethanol
Molecular weight
146.207
clogP
-1.950
clogS
-1.385
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
29.46
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01672 | Pinaverium |
|
Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hv6_ligand_3_0.mol2 | 3hv6 | 1 | -5.68 | C([NH+]1CCOCC1)CO | 9 |
| 1kv2_ligand_3_34.mol2 | 1kv2 | 1 | -5.66 | OCC[NH+]1CCOCC1 | 9 |
| 3fzs_ligand_3_34.mol2 | 3fzs | 1 | -5.41 | C([NH+]1CCOCC1)CO | 9 |
| 2xhr_ligand_3_9.mol2 | 2xhr | 1 | -5.11 | C([NH+]1CCOCC1)CO | 9 |
| 4l8m_ligand_3_0.mol2 | 4l8m | 1 | -5.06 | C(C[NH+]1CCOCC1)O | 9 |
| 5dit_ligand_3_363.mol2 | 5dit | 1 | -5.02 | [NH+]1(CCOCC1)CCO | 9 |
| 1nl6_ligand_3_0.mol2 | 1nl6 | 1 | -4.97 | OCC[NH+]1CCOCC1 | 9 |
| 4tw7_ligand_3_0.mol2 | 4tw7 | 1 | -4.94 | C(O)C[NH+]1CCOCC1 | 9 |
115 ,
12
