IUPAC name
2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid
SMILES
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
Compound class
Anti-Allergic Agents; Histamine H1 Antagonists, Non-Sedating; Histamine Antagonists; Respiratory System; Antihistamines for Systemic Use; CYP2D6 Inducers; CYP2D6 Inducers (strong);
Therapeutic area
For management of Seasonal allergic rhinitis.
Common name
Fexofenadine
IUPAC name
2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid
SMILES
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
FORMULA
C32H39NO4
Common name
Fexofenadine
IUPAC name
2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid
Molecular weight
501.656
clogP
5.649
clogS
-5.984
HBond Acceptor
5
HBond Donor
3
Total Polar Surface Area
81
Number of Rings
4
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF01063 | (1S)-1-phenylethanol |
|
c1(ccccc1)C(C)O | 0.0031 |
| FDBF02143 | (1-methyl-4-piperidyl)methanol |
|
N1(CCC(CC1)CO)C | 0.0007 |
| FDBF02146 | 2-methyl-2-phenyl-propanoic acid |
|
c1ccc(cc1)C(C)(C)C(=O)O | 0.0003 |
| FDBF02148 | (S)-(1-methyl-4-piperidyl)-phenyl-methanol |
|
N1(CCC(CC1)C(O)c2ccccc2)C | 0.0003 |
| FDBF02153 | 2-[4-[(1S)-1-hydroxyethyl]phenyl]-2-methyl-propanoic acid |
|
CC(O)c1ccc(cc1)C(C)(C)C(=O)O | 0.0003 |
| FDBF02155 | (1S)-1-phenylbutan-1-ol |
|
C(CC(O)c1ccccc1)C | 0.0007 |
| FDBF02156 | 4-piperidylmethanol |
|
N1CCC(CC1)CO | 0.0003 |
