Common name
(2R)-1-(4-methylphenoxy)propan-2-ol
IUPAC name
(2R)-1-(4-methylphenoxy)propan-2-ol
SMILES
CC(COc1ccc(cc1)C)O
Common name
(2R)-1-(4-methylphenoxy)propan-2-ol
IUPAC name
(2R)-1-(4-methylphenoxy)propan-2-ol
SMILES
CC(COc1ccc(cc1)C)O
INCHI
InChI=1S/C10H14O2/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6,9,11H,7H2,1-2H3/t9-/m1/s1
FORMULA
C10H14O2
Common name
(2R)-1-(4-methylphenoxy)propan-2-ol
IUPAC name
(2R)-1-(4-methylphenoxy)propan-2-ol
Molecular weight
166.217
clogP
2.187
clogS
-2.177
Frequency
0.0017
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 |
|---|---|---|---|---|
| FDBD00076 | Esmolol |
|
Adrenergic beta-1 Receptor Antagonists; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; | For the rapid control of ventricular rate in patients with atrial fibrillation or atrial flutter in perioperative, postoperative, or other emergent circumstances where short term control of ventricular rate with a short-acting agent is desirable. Also used in noncompensatory sinus tachycardia where the rapid heart rate requires specific intervention. |
| FDBD00084 | Betaxolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; EENT Preparations; Ophthalmologicals; Sensory Organs; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Antiglaucoma Preparations and Miotics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the management of hypertension. |
| FDBD00152 | Metoprolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; Anti-Arrhythmia Agents; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the management of acute myocardial infarction, angina pectoris, heart failure and mild to moderate hypertension. May be used to treat supraventricular and tachyarrhythmias and as prophylaxis for migraine headaches. |
| FDBD00220 | Atenolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; Anti-Arrhythmia Agents; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; | For the management of hypertention and long-term management of patients with angina pectoris. |
| FDBD00477 | Bisoprolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For management of heart failure, angina pectoris, and mild to moderate hypertension and for secondary prevention of myocardial infarction (MI). |
5 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fhe_ligand_5_70.mol2 | 3fhe | 0.888889 | -7.78 | CCCOc1ccc(cc1)C | 11 |
| 4txe_ligand_4_4.mol2 | 4txe | 0.878049 | -6.56 | c1(cc(c(cc1)C)C)OC[C@H](C)O | 13 |
| 3b68_ligand_2_5.mol2 | 3b68 | 0.833333 | -7.32 | c1ccc(cc1)OC[C@@H](O)C | 11 |
| 1h08_ligand_4_1.mol2 | 1h08 | 0.833333 | -6.41 | C[C@@H](O)COc1ccccc1 | 11 |
| 4q18_ligand_3_0.mol2 | 4q18 | 0.833333 | -6.39 | O(c1ccccc1)CC(C)(O)C | 12 |
| 1h07_ligand_4_195.mol2 | 1h07 | 0.833333 | -6.34 | [C@H](O)(C)COc1ccccc1 | 11 |
| 3eid_ligand_4_93.mol2 | 3eid | 0.833333 | -6.28 | C[C@H](O)COc1ccccc1 | 11 |
| 1h00_ligand_4_71.mol2 | 1h00 | 0.833333 | -6.21 | [C@@H](O)(COc1ccccc1)C | 11 |
103 ,
11
