Common name
(1R)-1-(2,4-difluorophenyl)ethanol
IUPAC name
(1R)-1-(2,4-difluorophenyl)ethanol
SMILES
C(O)(C)c1c(cc(cc1)F)F
Common name
(1R)-1-(2,4-difluorophenyl)ethanol
IUPAC name
(1R)-1-(2,4-difluorophenyl)ethanol
SMILES
C(O)(C)c1c(cc(cc1)F)F
INCHI
InChI=1S/C8H8F2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5,11H,1H3/t5-/m1/s1
FORMULA
C8H8F2O
Common name
(1R)-1-(2,4-difluorophenyl)ethanol
IUPAC name
(1R)-1-(2,4-difluorophenyl)ethanol
Molecular weight
158.145
clogP
2.665
clogS
-2.349
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 |
|---|---|---|---|---|
| FDBD00085 | Fluconazole |
|
Antifungal Agents; 14-alpha Demethylase Inhibitors; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Dermatologicals; Imidazole and Triazole Derivatives; Antifungals for Topical Use; Antifungals for Dermatological Use; Triazole Derivatives; Antimycotics for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of fungal infections. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hll_ligand_2_0.mol2 | 3hll | 0.815789 | -6.63 | C(c1c(cc(cc1)F)F)O | 10 |
| 1w5w_ligand_2_12.mol2 | 1w5w | 0.815789 | -6.21 | c1(c(cc(cc1)F)F)CO | 10 |
| 1w5w_ligand_2_10.mol2 | 1w5w | 0.815789 | -6.05 | c1(ccc(cc1F)F)CO | 10 |
| 4dv8_ligand_3_164.mol2 | 4dv8 | 0.785714 | -7.04 | O(C)[C@@H](c1ccc(cc1)F)C | 11 |
| 1w5w_ligand_3_66.mol2 | 1w5w | 0.72093 | -6.22 | COCc1c(cc(cc1)F)F | 11 |
| 1w5w_ligand_3_61.mol2 | 1w5w | 0.72093 | -6.07 | COCc1ccc(cc1F)F | 11 |
| 4cmt_ligand_2_9.mol2 | 4cmt | 0.714286 | -6.38 | O[C@H](C)c1cccc(c1)F | 10 |
| 4cd0_ligand_2_9.mol2 | 4cd0 | 0.714286 | -6.36 | c1(cccc(c1)F)[C@@H](C)O | 10 |
101 ,
11
