Common name
1-bromo-2-methoxy-benzene
IUPAC name
1-bromo-2-methoxy-benzene
SMILES
Brc1c(cccc1)OC
Common name
1-bromo-2-methoxy-benzene
IUPAC name
1-bromo-2-methoxy-benzene
SMILES
Brc1c(cccc1)OC
INCHI
InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
FORMULA
C7H7BrO
Common name
1-bromo-2-methoxy-benzene
IUPAC name
1-bromo-2-methoxy-benzene
Molecular weight
187.034
clogP
2.520
clogS
-2.773
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
9.23
Number of Rings
1
Rotatable Bond
1
| 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_1_4.mol2 | 1dis | 1 | -6.50 | c1ccc(Br)c(c1)OC | 9 |
| 1dis_ligand_2_17.mol2 | 1dis | 1 | -6.46 | O(c1ccccc1Br)C | 9 |
| 2gmx_ligand_1_2.mol2 | 2gmx | 1 | -6.10 | O(C)c1ccccc1Br | 9 |
| 1dis_ligand_2_18.mol2 | 1dis | 0.896552 | -6.43 | Oc1cccc(c1Br)OC | 10 |
| 1dis_ligand_3_64.mol2 | 1dis | 0.866667 | -6.40 | O(c1cccc(c1Br)OC)C | 11 |
| 4xy8_ligand_1_1.mol2 | 4xy8 | 0.857143 | -6.42 | O(C)c1ccc(cc1)Br | 9 |
1047 ,
105
