Common name
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
IUPAC name
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
SMILES
CC(c1ccc(cc1)C(F)(F)F)NO
Common name
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
IUPAC name
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
SMILES
CC(c1ccc(cc1)C(F)(F)F)NO
INCHI
InChI=1S/C9H10F3NO/c1-6(13-14)7-2-4-8(5-3-7)9(10,11)12/h2-6,13-14H,1H3
FORMULA
C9H10F3NO
Common name
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
IUPAC name
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
Molecular weight
205.177
clogP
1.489
clogS
-2.597
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00065 | Fluvoxamine |
|
Antidepressive Agents, Second-Generation; Anti-Anxiety Agents; Serotonin Uptake Inhibitors; Nervous System; Antidepressants; Psychoanaleptics; Selective Serotonin Reuptake Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For management of depression and for Obsessive Compulsive Disorder (OCD). Has also been used in the management of bulimia nervosa. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_4_197.mol2 | 4mm9 | 1 | -7.70 | O[NH2+][C@H](C)c1ccc(cc1)C(F)(F)F | 14 |
| 4mm9_ligand_3_103.mol2 | 4mm9 | 0.853659 | -7.69 | [C@@H]([NH3+])(C)c1ccc(cc1)C(F)(F)F | 13 |
| 4mm9_ligand_3_112.mol2 | 4mm9 | 0.853659 | -7.33 | O[NH2+]Cc1ccc(cc1)C(F)(F)F | 13 |
| 4mm9_ligand_2_38.mol2 | 4mm9 | 0.707317 | -7.32 | C([NH3+])c1ccc(cc1)C(F)(F)F | 12 |
| 4hvs_ligand_3_19.mol2 | 4hvs | 0.707317 | -7.27 | c1(ccc(cc1)C(F)(F)F)C[NH3+] | 12 |
| 4mm9_ligand_3_100.mol2 | 4mm9 | 0.707317 | -7.14 | O[NH2+][C@H](C)c1ccccc1 | 10 |
| 4hw7_ligand_3_34.mol2 | 4hw7 | 0.707317 | -6.69 | c1(ccc(cc1)C(F)(F)F)C[NH3+] | 12 |
| 4zh2_ligand_1_0.mol2 | 4zh2 | 0.680851 | -6.90 | FC(F)(F)c1cc(ccc1)C[NH2+]O | 13 |
121 ,
13
