Common name
6-fluoro-3-(1-methyl-4-piperidyl)-1,2-benzoxazole
IUPAC name
6-fluoro-3-(1-methyl-4-piperidyl)-1,2-benzoxazole
SMILES
Fc1cc2onc(c2cc1)C3CCN(CC3)C
Common name
6-fluoro-3-(1-methyl-4-piperidyl)-1,2-benzoxazole
IUPAC name
6-fluoro-3-(1-methyl-4-piperidyl)-1,2-benzoxazole
SMILES
Fc1cc2onc(c2cc1)C3CCN(CC3)C
INCHI
InChI=1S/C13H15FN2O/c1-16-6-4-9(5-7-16)13-11-3-2-10(14)8-12(11)17-15-13/h2-3,8-9H,4-7H2,1H3
FORMULA
C13H15FN2O
Common name
6-fluoro-3-(1-methyl-4-piperidyl)-1,2-benzoxazole
IUPAC name
6-fluoro-3-(1-methyl-4-piperidyl)-1,2-benzoxazole
Molecular weight
234.269
clogP
2.900
clogS
-3.628
Frequency
0.0010
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
29.27
Number of Rings
3
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00598 | Risperidone |
|
Antipsychotic Agents; Serotonin Antagonists; Adrenergic alpha-1 Receptor Antagonists; Dopamine Antagonists; Nervous System; Psycholeptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Alpha2 Agonists; | For the treatment of schizophrenia in adults and in adolescents, ages 13 to 17, and for the short-term treatment of manic or mixed episodes of bipolar I disorder in children and adolescents ages 10 to 17. May also be used to manage symptoms of inappropriate behavior due to aggression and/or psychosis in patients with severe dementia. |
| FDBD01108 | Paliperidone |
|
Antipsychotic Agents; Adrenergic alpha-1 Receptor Antagonists; Nervous System; Psycholeptics; Dopamine D2 Receptor Antagonists; Serotonin 5-HT2 Receptor Antagonists; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Alpha2 Agonists; | For the treatment of schizophrenia. |
| FDBD01352 | Iloperidone |
|
Antipsychotic Agents; Adrenergic alpha-1 Receptor Antagonists; Nervous System; Psycholeptics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | Treatment of acute schizophrenia. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1zeo_ligand_2_3.mol2 | 1zeo | 0.57265 | -7.55 | C(C)Cc1ccc2c(c1)c(=O)n(o2)C | 14 |
| 3ips_ligand_1_8.mol2 | 3ips | 0.538462 | -7.10 | C(F)(F)(F)c1c2c(cccc2)on1 | 13 |
| 3ipu_ligand_1_2.mol2 | 3ipu | 0.538462 | -7.09 | C(F)(F)(F)c1c2c(cccc2)on1 | 13 |
| 2ath_ligand_1_2.mol2 | 2ath | 0.538462 | -6.85 | C(F)(F)(F)c1noc2ccccc12 | 13 |
| 1zeo_ligand_3_7.mol2 | 1zeo | 0.531746 | -7.89 | C(C)Cc1cc(C)c2c(c1)c(=O)n(o2)C | 15 |
| 1zeo_ligand_2_13.mol2 | 1zeo | 0.531746 | -7.79 | C(c1cccc2c1on(c2=O)C)CC | 14 |
| 1zeo_ligand_3_2.mol2 | 1zeo | 0.526718 | -7.51 | Oc1c(cc2c(c1)on(c2=O)C)CCC | 15 |
| 1zeo_ligand_3_6.mol2 | 1zeo | 0.51145 | -8.07 | C(c1cc(cc2c1on(c2=O)C)C)CC | 15 |
| 1zeo_ligand_1_0.mol2 | 1zeo | 0.508772 | -7.29 | c1(ccc2c(c1)c(=O)n(o2)C)C | 12 |
| 3ips_ligand_2_40.mol2 | 3ips | 0.508772 | -7.06 | C(F)(F)(F)c1c2c(cc(cc2)O)on1 | 14 |
100 ,
11
