Common name
(1S)-1-(4-chlorophenyl)ethanol
IUPAC name
(1S)-1-(4-chlorophenyl)ethanol
SMILES
OC(c1ccc(cc1)Cl)C
Common name
(1S)-1-(4-chlorophenyl)ethanol
IUPAC name
(1S)-1-(4-chlorophenyl)ethanol
SMILES
OC(c1ccc(cc1)Cl)C
INCHI
InChI=1S/C8H9ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m0/s1
FORMULA
C8H9ClO
Common name
(1S)-1-(4-chlorophenyl)ethanol
IUPAC name
(1S)-1-(4-chlorophenyl)ethanol
Molecular weight
156.609
clogP
2.472
clogS
-2.254
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00170 | Clemastine |
|
Anti-Allergic Agents; Antipruritics; Histamine H1 Antagonists; Respiratory System; Dermatologicals; Antipruritics, Incl. Antihistamines, Anesthetics, Etc.; Antihistamines for Topical Use; Aminoalkyl Ethers; Antihistamines for Systemic Use; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the relief of symptoms associated with allergic rhinitis such as sneezing, rhinorrhea, pruritus and acrimation. Also for the management of mild, uncomplicated allergic skin manifestations of urticaria and angioedema. Used as self-medication for temporary relief of symptoms associated with the common cold. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m67_ligand_2_7.mol2 | 3m67 | 1 | -6.87 | [C@@H](O)(C)c1ccc(cc1)Cl | 10 |
| 2i40_ligand_2_12.mol2 | 2i40 | 0.833333 | -6.34 | c1(ccccc1Cl)[C@@H](C)O | 10 |
| 4mdn_ligand_2_20.mol2 | 4mdn | 0.818182 | -6.96 | c1(ccc(cc1)Cl)CO | 9 |
| 4p90_ligand_1_2.mol2 | 4p90 | 0.818182 | -6.63 | c1c(ccc(c1)CO)Cl | 9 |
| 3myq_ligand_1_3.mol2 | 3myq | 0.818182 | -6.61 | C(O)c1ccc(cc1)Cl | 9 |
| 3m67_ligand_1_3.mol2 | 3m67 | 0.818182 | -6.55 | C(O)c1ccc(cc1)Cl | 9 |
| 2c1b_ligand_2_0.mol2 | 2c1b | 0.818182 | -6.12 | Clc1ccc(cc1)CO | 9 |
| 2c1a_ligand_2_0.mol2 | 2c1a | 0.818182 | -6.10 | OCc1ccc(Cl)cc1 | 9 |
| 2jdt_ligand_2_0.mol2 | 2jdt | 0.818182 | -6.10 | Clc1ccc(cc1)CO | 9 |
| 2jdo_ligand_2_0.mol2 | 2jdo | 0.818182 | -6.01 | OCc1ccc(Cl)cc1 | 9 |
131 ,
14
