Common name
2-(2-chloro-5-methyl-phenoxy)ethanol
IUPAC name
2-(2-chloro-5-methyl-phenoxy)ethanol
SMILES
C(CO)Oc1c(ccc(c1)C)Cl
Common name
2-(2-chloro-5-methyl-phenoxy)ethanol
IUPAC name
2-(2-chloro-5-methyl-phenoxy)ethanol
SMILES
C(CO)Oc1c(ccc(c1)C)Cl
INCHI
InChI=1S/C9H11ClO2/c1-7-2-3-8(10)9(6-7)12-5-4-11/h2-3,6,11H,4-5H2,1H3
FORMULA
C9H11ClO2
Common name
2-(2-chloro-5-methyl-phenoxy)ethanol
IUPAC name
2-(2-chloro-5-methyl-phenoxy)ethanol
Molecular weight
186.635
clogP
2.646
clogS
-2.923
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
29.46
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01525 | Bupranolol |
|
Antihypertensive Agents; Anti-Arrhythmia Agents; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Beta Blocking Agents, Non-Selective; | Used to manage hypertension and tachycardia. Also used to treat glaucoma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i9h_ligand_3_169.mol2 | 4i9h | 0.782609 | -6.53 | C(CO)Oc1ccccc1Cl | 11 |
| 1uyf_ligand_2_2.mol2 | 1uyf | 0.744681 | -6.79 | O(C)c1c(Cl)c(ccc1)C | 10 |
| 1uyd_ligand_2_2.mol2 | 1uyd | 0.744681 | -6.77 | Cc1c(c(ccc1)OC)Cl | 10 |
| 1uye_ligand_2_2.mol2 | 1uye | 0.744681 | -6.73 | Cc1c(Cl)c(ccc1)OC | 10 |
| 3hnb_ligand_3_6.mol2 | 3hnb | 0.72 | -5.61 | C(CO)Oc1ccc(Cl)cc1Cl | 12 |
| 2p4y_ligand_3_28.mol2 | 2p4y | 0.694915 | -7.28 | [C@@H](C)(C(=O)O)Oc1cc(c(cc1)Cl)C | 14 |
| 4txe_ligand_3_9.mol2 | 4txe | 0.693878 | -6.13 | c1(cc(c(cc1)C)C)OCCO | 12 |
| 2viw_ligand_2_12.mol2 | 2viw | 0.673913 | -5.78 | O(CC)c1c(cccc1)Cl | 10 |
| 1uye_ligand_2_15.mol2 | 1uye | 0.673469 | -6.79 | Cc1c(Cl)ccc(c1)OC | 10 |
106 ,
11
