Common name
2,3-dihydro-1,4-benzodioxin-7-ylmethanol
IUPAC name
2,3-dihydro-1,4-benzodioxin-7-ylmethanol
SMILES
C(O)c1cc2c(cc1)OCCO2
Common name
2,3-dihydro-1,4-benzodioxin-7-ylmethanol
IUPAC name
2,3-dihydro-1,4-benzodioxin-7-ylmethanol
SMILES
C(O)c1cc2c(cc1)OCCO2
INCHI
InChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10H,3-4,6H2
FORMULA
C9H10O3
Common name
2,3-dihydro-1,4-benzodioxin-7-ylmethanol
IUPAC name
2,3-dihydro-1,4-benzodioxin-7-ylmethanol
Molecular weight
166.174
clogP
1.985
clogS
-1.797
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total Polar
Surface 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 |
|---|---|---|---|---|---|
| 4yv0_ligand_frag_1.mol2 | 4yv0 | 0.689655 | -6.91 | c1ccc2c(c1)OCCO2 | 10 |
| 4lm3_ligand_frag_0.mol2 | 4lm3 | 0.689655 | -6.59 | c1cc2c(cc1)OCCO2 | 10 |
| 5alg_ligand_frag_0.mol2 | 5alg | 0.689655 | -6.55 | c1ccc2c(c1)OCCO2 | 10 |
| 3iw5_ligand_frag_5.mol2 | 3iw5 | 0.689655 | -6.21 | c1cc2OCCOc2cc1 | 10 |
| 2brc_ligand_frag_0.mol2 | 2brc | 0.689655 | -5.91 | c1c2OCCOc2ccc1 | 10 |
| 4lm3_ligand.mol2 | 4lm3 | 0.68 | -7.18 | c1cc2c(cc1C(=O)C)OCCO2 | 14 |
| 5alg_ligand_1_2.mol2 | 5alg | 0.640625 | -7.00 | C[C@H]1COc2c(cccc2)O1 | 11 |
| 4h38_ligand_5_540.mol2 | 4h38 | 0.62069 | -6.90 | O(c1cc(ccc1)CO)CC | 11 |
111 ,
12
