Common name
(1R)-1-(2-methoxyphenyl)ethanol
IUPAC name
(1R)-1-(2-methoxyphenyl)ethanol
SMILES
CC(O)c1c(cccc1)OC
Common name
(1R)-1-(2-methoxyphenyl)ethanol
IUPAC name
(1R)-1-(2-methoxyphenyl)ethanol
SMILES
CC(O)c1c(cccc1)OC
INCHI
InChI=1S/C9H12O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-7,10H,1-2H3/t7-/m1/s1
FORMULA
C9H12O2
Common name
(1R)-1-(2-methoxyphenyl)ethanol
IUPAC name
(1R)-1-(2-methoxyphenyl)ethanol
Molecular weight
152.190
clogP
1.834
clogS
-1.763
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 |
|---|---|---|---|---|
| FDBD00099 | Midodrine |
|
Vasoconstrictor Agents; Sympathomimetics; Adrenergic alpha-1 Receptor Agonists; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of symptomatic orthostatic hypotension (OH). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bkt_ligand_3_0.mol2 | 2bkt | 0.820513 | -6.94 | c1(c(cccc1)CO)OC | 10 |
| 2bks_ligand_3_0.mol2 | 2bks | 0.820513 | -6.68 | C(O)c1c(OC)cccc1 | 10 |
| 4mk8_ligand_3_16.mol2 | 4mk8 | 0.820513 | -6.28 | c1cc(c(cc1)CC)OC | 10 |
| 1xdd_ligand_2_35.mol2 | 1xdd | 0.8 | -6.00 | c1ccc2c(c(ccc2c1)OC)CO | 14 |
| 4cnh_ligand_3_7.mol2 | 4cnh | 0.75 | -6.16 | c1cc(cc(c1OC)[C@@H](C)O)F | 12 |
| 2xjg_ligand_2_1.mol2 | 2xjg | 0.727273 | -7.23 | O(C)c1c(ccc(c1)O)C(C)C | 12 |
| 2bkt_ligand_4_0.mol2 | 2bkt | 0.727273 | -7.01 | c1(c(cccc1)COC)OC | 11 |
139 ,
14
