Common name
1-bromo-2,4-dimethoxy-benzene
IUPAC name
1-bromo-2,4-dimethoxy-benzene
SMILES
Brc1c(cc(cc1)OC)OC
Common name
1-bromo-2,4-dimethoxy-benzene
IUPAC name
1-bromo-2,4-dimethoxy-benzene
SMILES
Brc1c(cc(cc1)OC)OC
INCHI
InChI=1S/C8H9BrO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3
FORMULA
C8H9BrO2
Common name
1-bromo-2,4-dimethoxy-benzene
IUPAC name
1-bromo-2,4-dimethoxy-benzene
Molecular weight
217.060
clogP
2.489
clogS
-3.058
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
18.46
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00288 | Remoxipride |
|
Antipsychotic Agents; Dopamine Antagonists; Nervous System; Psycholeptics; Benzamides; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Remoxipride is an atypical antipsychotic once used for the treatment of schizophrenia. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1dis_ligand_3_64.mol2 | 1dis | 0.9375 | -6.40 | O(c1cccc(c1Br)OC)C | 11 |
| 1dis_ligand_2_18.mol2 | 1dis | 0.90625 | -6.43 | Oc1cccc(c1Br)OC | 10 |
| 1dis_ligand_1_4.mol2 | 1dis | 0.8125 | -6.50 | c1ccc(Br)c(c1)OC | 9 |
| 1dis_ligand_2_17.mol2 | 1dis | 0.8125 | -6.46 | O(c1ccccc1Br)C | 9 |
| 4xy8_ligand_1_1.mol2 | 4xy8 | 0.8125 | -6.42 | O(C)c1ccc(cc1)Br | 9 |
| 4h38_ligand_2_11.mol2 | 4h38 | 0.8125 | -6.34 | c1cc(Br)ccc1OC | 9 |
| 4xy9_ligand_1_1.mol2 | 4xy9 | 0.8125 | -6.24 | O(C)c1ccc(cc1)Br | 9 |
124 ,
13
