Common name
(1R)-1-[(2R)-6-fluorochroman-2-yl]ethanol
IUPAC name
(1R)-1-[(2R)-6-fluorochroman-2-yl]ethanol
SMILES
CC(O)C1CCc2cc(ccc2O1)F
Common name
(1R)-1-[(2R)-6-fluorochroman-2-yl]ethanol
IUPAC name
(1R)-1-[(2R)-6-fluorochroman-2-yl]ethanol
SMILES
CC(O)C1CCc2cc(ccc2O1)F
INCHI
InChI=1S/C11H13FO2/c1-7(13)10-4-2-8-6-9(12)3-5-11(8)14-10/h3,5-7,10,13H,2,4H2,1H3/t7-,10-/m1/s1
FORMULA
C11H13FO2
Common name
(1R)-1-[(2R)-6-fluorochroman-2-yl]ethanol
IUPAC name
(1R)-1-[(2R)-6-fluorochroman-2-yl]ethanol
Molecular weight
196.218
clogP
2.714
clogS
-2.427
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total Polar
Surface Area
29.46
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01334 | Nebivolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Vasodilator Agents; Adrenergic beta-1 Receptor Agonists; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of essential hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jj3_ligand_frag_0.mol2 | 2jj3 | 0.714286 | -7.98 | c1(ccc2OC[C@H]3CCC[C@H]3c2c1)O | 14 |
| 2i0g_ligand_frag_0.mol2 | 2i0g | 0.714286 | -7.95 | [C@H]12c3cc(ccc3OC[C@H]1CCC2)O | 14 |
| 2pog_ligand_frag_0.mol2 | 2pog | 0.714286 | -7.91 | c12c(cccc1OC[C@@H]1[C@H]2CCC1)O | 14 |
| 2qe4_ligand_frag_0.mol2 | 2qe4 | 0.714286 | -7.64 | c1(ccc2OC[C@H]3CCC[C@H]3c2c1)O | 14 |
| 2i0j_ligand_frag_0.mol2 | 2i0j | 0.714286 | -7.63 | [C@H]12c3cc(ccc3OC[C@H]1CCC2)O | 14 |
| 4p6g_ligand_frag_0.mol2 | 4p6g | 0.704545 | -6.82 | c1c2c(ccc1)OCCC2 | 10 |
| 4lh5_ligand_frag_1.mol2 | 4lh5 | 0.704545 | -6.71 | c1ccc2c(c1)CCCO2 | 10 |
| 4mu7_ligand_frag_7.mol2 | 4mu7 | 0.704545 | -6.14 | C1CCOc2ccccc12 | 10 |
100 ,
11
