Common name
(2,6-dichlorophenyl)methanol
IUPAC name
(2,6-dichlorophenyl)methanol
SMILES
C(c1c(cccc1Cl)Cl)O
Common name
(2,6-dichlorophenyl)methanol
IUPAC name
(2,6-dichlorophenyl)methanol
SMILES
C(c1c(cccc1Cl)Cl)O
INCHI
InChI=1S/C7H6Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2
FORMULA
C7H6Cl2O
Common name
(2,6-dichlorophenyl)methanol
IUPAC name
(2,6-dichlorophenyl)methanol
Molecular weight
177.028
clogP
2.955
clogS
-3.002
Frequency
0.0007
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 |
|---|---|---|---|---|
| FDBD01587 | Isoconazole |
|
Genito Urinary System and Sex Hormones; Dermatologicals; Gynecological Antiinfectives and Antiseptics; Imidazole and Triazole Derivatives; Antifungals for Topical Use; Antifungals for Dermatological Use; Imidazole Derivatives; | |
| FDBD01665 | Vilanterol |
|
Immunosuppressive Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Adrenergics, Inhalants; CYP3A4 Inhibitors; Beta2 Agonists; | Vilanterol is approved for use in several combination products such as with fluticasone furoate under the tradename Breo Ellipta and in combination with umeclidinium bromide as Anoro Ellipta. Approved by the FDA in 2013, use of Breo Ellipta is indicated for the long-term, once-daily maintenance treatment of airflow obstruction in patients with COPD, including chronic bronchitis and emphysema. It is also indicated for once-daily maintenance treatment of asthma in patients aged 18 or older with reversible obstructive airways disease. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mzs_ligand_2_27.mol2 | 1mzs | 1 | -7.08 | C(O)c1c(Cl)cccc1Cl | 10 |
| 1w83_ligand_2_0.mol2 | 1w83 | 0.931034 | -6.88 | OCc1c(Cl)cccc1 | 9 |
| 3asx_ligand_1_3.mol2 | 3asx | 0.931034 | -6.79 | Clc1c(cccc1)CO | 9 |
| 1wbn_ligand_2_7.mol2 | 1wbn | 0.931034 | -6.74 | OCc1c(cccc1)Cl | 9 |
| 4mdn_ligand_2_20.mol2 | 4mdn | 0.806452 | -6.96 | c1(ccc(cc1)Cl)CO | 9 |
| 4p90_ligand_1_2.mol2 | 4p90 | 0.806452 | -6.63 | c1c(ccc(c1)CO)Cl | 9 |
| 3myq_ligand_1_3.mol2 | 3myq | 0.806452 | -6.61 | C(O)c1ccc(cc1)Cl | 9 |
| 3m67_ligand_1_3.mol2 | 3m67 | 0.806452 | -6.55 | C(O)c1ccc(cc1)Cl | 9 |
| 2c1b_ligand_2_0.mol2 | 2c1b | 0.806452 | -6.12 | Clc1ccc(cc1)CO | 9 |
117 ,
12
