IUPAC name
4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol
SMILES
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
Compound class
Sympathomimetics; Adrenergic beta-2 Receptor Agonists; Bronchodilator Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Selective Beta-2-Adrenoreceptor Agonists; Adrenergics, Inhalants; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; Beta2 Agonists;
Therapeutic area
For the treatment of asthma and chronic obstructive pulmonary disease (COPD).
Common name
Salmeterol
IUPAC name
4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol
SMILES
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
INCHI
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
FORMULA
C25H37NO4
Common name
Salmeterol
IUPAC name
4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol
Molecular weight
415.566
clogP
5.579
clogS
-6.585
HBond Acceptor
4
HBond Donor
4
Total Polar Surface Area
81.95
Number of Rings
2
Rotatable Bond
16
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00018 | propan-1-ol |
|
C(O)CC | 0.0330 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00086 | hexane |
|
CCCCCC | 0.0151 |
| FDBF00175 | 1-methoxybutane |
|
C(CCC)OC | 0.0027 |
| FDBF00193 | propylbenzene |
|
C(c1ccccc1)CC | 0.0186 |
| FDBF00287 | 2-(methylamino)ethanol |
|
C(CO)NC | 0.0089 |
| FDBF00729 | 2-(ethylamino)ethanol |
|
N(CCO)CC | 0.0065 |
| FDBF00793 | 4-(hydroxymethyl)phenol |
|
Oc1ccc(cc1)CO | 0.0038 |
