Common name
N-[(1S)-1-phenylethyl]hydroxylamine
IUPAC name
N-[(1S)-1-phenylethyl]hydroxylamine
SMILES
CC(c1ccccc1)NO
Common name
N-[(1S)-1-phenylethyl]hydroxylamine
IUPAC name
N-[(1S)-1-phenylethyl]hydroxylamine
SMILES
CC(c1ccccc1)NO
INCHI
InChI=1S/C8H11NO/c1-7(9-10)8-5-3-2-4-6-8/h2-7,9-10H,1H3
FORMULA
C8H11NO
Common name
N-[(1S)-1-phenylethyl]hydroxylamine
IUPAC name
N-[(1S)-1-phenylethyl]hydroxylamine
Molecular weight
137.179
clogP
0.446
clogS
-1.523
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
2
| 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_3_100.mol2 | 4mm9 | 1 | -7.14 | O[NH2+][C@H](C)c1ccccc1 | 10 |
| 4mm9_ligand_4_195.mol2 | 4mm9 | 0.852941 | -7.24 | CO[NH2+][C@H](C)c1ccccc1 | 11 |
| 4mm9_ligand_4_175.mol2 | 4mm9 | 0.828571 | -7.43 | O[NH2+][C@H](CC)c1ccccc1 | 11 |
| 4mm9_ligand_2_35.mol2 | 4mm9 | 0.827586 | -6.77 | O[NH2+]Cc1ccccc1 | 9 |
| 4zh2_ligand_frag_1.mol2 | 4zh2 | 0.827586 | -6.45 | c1cc(ccc1)C[NH2+]O | 9 |
| 2nv7_ligand_1_0.mol2 | 2nv7 | 0.8 | -7.86 | c1ccc2c(c1)c(ccc2)C[NH2+]O | 13 |
| 4mm9_ligand_2_30.mol2 | 4mm9 | 0.793103 | -7.13 | [C@@H]([NH3+])(C)c1ccccc1 | 9 |
| 2w0j_ligand_frag_4.mol2 | 2w0j | 0.793103 | -6.94 | c1ccc(cc1)[C@H]([NH3+])C | 9 |
| 2ycs_ligand_frag_1.mol2 | 2ycs | 0.793103 | -6.90 | c1ccc(cc1)[C@H]([NH3+])C | 9 |
| 2jiu_ligand_2_20.mol2 | 2jiu | 0.793103 | -6.89 | [C@@H](C)(c1ccccc1)[NH3+] | 9 |
222 ,
23
