Common name
(1S)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
IUPAC name
(1S)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
SMILES
C(O)(C)c1cc2c(cc1)OCCO2
Common name
(1S)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
IUPAC name
(1S)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
SMILES
C(O)(C)c1cc2c(cc1)OCCO2
INCHI
InChI=1S/C10H12O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6-7,11H,4-5H2,1H3/t7-/m0/s1
FORMULA
C10H12O3
Common name
(1S)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
IUPAC name
(1S)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
Molecular weight
180.200
clogP
2.128
clogS
-1.835
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
38.69
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01640 | Eliglustat |
|
Enzyme Inhibitors; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Eliglustat is indicated for the long-term treatment of type 1 Gaucher disease in patients who are CYP2D6 extensive metabolizers (EMs), intermediate metabolizers (IMs), or poor metabolizers (PMs) in treatment-naive and treatment-experienced adult patients. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4lm3_ligand.mol2 | 4lm3 | 0.786667 | -7.18 | c1cc2c(cc1C(=O)C)OCCO2 | 14 |
| 1qiw_ligand_5_6074.mol2 | 1qiw | 0.636364 | -6.47 | O(CC)c1cc(CC)ccc1O | 12 |
| 4yv0_ligand_frag_1.mol2 | 4yv0 | 0.606061 | -6.91 | c1ccc2c(c1)OCCO2 | 10 |
| 4lm3_ligand_frag_0.mol2 | 4lm3 | 0.606061 | -6.59 | c1cc2c(cc1)OCCO2 | 10 |
| 5alg_ligand_frag_0.mol2 | 5alg | 0.606061 | -6.55 | c1ccc2c(c1)OCCO2 | 10 |
| 1qiw_ligand_5_6062.mol2 | 1qiw | 0.606061 | -6.35 | CCOc1ccc(CC)cc1O | 12 |
131 ,
14
