Common name
1-(4-hydroxy-3-methoxy-phenyl)ethanone
IUPAC name
1-(4-hydroxy-3-methoxy-phenyl)ethanone
SMILES
O=C(C)c1cc(c(cc1)O)OC
Common name
1-(4-hydroxy-3-methoxy-phenyl)ethanone
IUPAC name
1-(4-hydroxy-3-methoxy-phenyl)ethanone
SMILES
O=C(C)c1cc(c(cc1)O)OC
INCHI
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
FORMULA
C9H10O3
Common name
1-(4-hydroxy-3-methoxy-phenyl)ethanone
IUPAC name
1-(4-hydroxy-3-methoxy-phenyl)ethanone
Molecular weight
166.174
clogP
1.679
clogS
-1.824
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| 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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wcu_ligand_4_209.mol2 | 4wcu | 0.958333 | -7.15 | O(C)c1cc(ccc1OC)C(=O)C | 13 |
| 4wcu_ligand_3_118.mol2 | 4wcu | 0.891304 | -6.96 | O(C)c1cc(ccc1)C(=O)C | 11 |
| 3eax_ligand_4_165.mol2 | 3eax | 0.891304 | -6.39 | C(=O)(c1cccc(c1)OC)C | 11 |
| 4h3c_ligand_4_220.mol2 | 4h3c | 0.891304 | -6.21 | C(=O)(c1cc(ccc1)OC)C | 11 |
| 4wcu_ligand_4_207.mol2 | 4wcu | 0.877551 | -6.90 | O(C)c1c(c(ccc1)C(=O)C)O | 12 |
103 ,
11
