Common name
7-hydroxy-4,6-dimethyl-3H-isobenzofuran-1-one
IUPAC name
7-hydroxy-4,6-dimethyl-3H-isobenzofuran-1-one
SMILES
Cc1c(c2c(c(c1)C)COC2=O)O
Common name
7-hydroxy-4,6-dimethyl-3H-isobenzofuran-1-one
IUPAC name
7-hydroxy-4,6-dimethyl-3H-isobenzofuran-1-one
SMILES
Cc1c(c2c(c(c1)C)COC2=O)O
INCHI
InChI=1S/C10H10O3/c1-5-3-6(2)9(11)8-7(5)4-13-10(8)12/h3,11H,4H2,1-2H3
FORMULA
C10H10O3
Common name
7-hydroxy-4,6-dimethyl-3H-isobenzofuran-1-one
IUPAC name
7-hydroxy-4,6-dimethyl-3H-isobenzofuran-1-one
Molecular weight
178.185
clogP
2.583
clogS
-2.624
Frequency
0.0007
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00553 | Mycophenolate mofetil |
|
Immunosuppressive Agents; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For the prophylaxis of organ rejection in patients receiving allogeneic renal, cardiac or hepatic transplants. Mycophenolate mofetil should be used concomitantly with cyclosporine and corticosteroids. |
| FDBD00878 | Mycophenolic acid |
|
Immunosuppressive Agents; Enzyme Inhibitors; Antibiotics, Antineoplastic; Antineoplastic and Immunomodulating Agents; Selective Immunosuppressants; | For the prophylaxis of organ rejection in patients receiving allogeneic renal transplants, administered in combination with cyclosporine and corticosteroids. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jr1_ligand_1_4.mol2 | 1jr1 | 1 | -6.82 | Cc1cc(c2c(C(=O)OC2)c1O)C | 13 |
| 1jr1_ligand_frag_0.mol2 | 1jr1 | 0.984848 | -6.63 | C1(=O)c2c(CO1)c(ccc2O)C | 12 |
| 2za0_ligand_frag_0.mol2 | 2za0 | 0.681818 | -6.32 | O=C(OC)c1c(cccc1C)O | 12 |
| 2yfe_ligand_2_6.mol2 | 2yfe | 0.621212 | -7.12 | Cc1ccc(C)c(c1C(=O)O)O | 12 |
| 2za0_ligand.mol2 | 2za0 | 0.597561 | -8.40 | O=C(OC)c1c(O)cc(cc1C)Oc1cc(cc(c1O)O)C | 23 |
| 2cni_ligand_frag_12.mol2 | 2cni | 0.590909 | -6.39 | c1cccc(c1C(=O)OC)O | 11 |
| 1pyn_ligand_frag_11.mol2 | 1pyn | 0.590909 | -6.36 | c1cccc(c1C(=O)OC)O | 11 |
| 1qxk_ligand_frag_12.mol2 | 1qxk | 0.590909 | -6.25 | c1cccc(c1C(=O)OC)O | 11 |
101 ,
11
