Common name
2-(2,6-dimethylphenoxy)acetamide
IUPAC name
2-(2,6-dimethylphenoxy)acetamide
SMILES
C(Oc1c(cccc1C)C)C(=O)N
Common name
2-(2,6-dimethylphenoxy)acetamide
IUPAC name
2-(2,6-dimethylphenoxy)acetamide
SMILES
C(Oc1c(cccc1C)C)C(=O)N
INCHI
InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H2,11,12)
FORMULA
C10H13NO2
Common name
2-(2,6-dimethylphenoxy)acetamide
IUPAC name
2-(2,6-dimethylphenoxy)acetamide
Molecular weight
179.216
clogP
1.799
clogS
-2.451
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
52.32
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01251 | Lopinavir |
|
Anti-HIV Agents; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indicated in combination with other antiretroviral agents for the treatment of HIV-infection. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fnu_ligand_3_0.mol2 | 3fnu | 1 | -6.83 | O=C(N)COc1c(cccc1C)C | 13 |
| 2o4s_ligand_3_454.mol2 | 2o4s | 1 | -6.82 | NC(=O)COc1c(cccc1C)C | 13 |
| 2q5k_ligand_3_454.mol2 | 2q5k | 1 | -6.75 | c1(c(cccc1C)C)OCC(=O)N | 13 |
| 1idb_ligand_3_0.mol2 | 1idb | 1 | -6.51 | C(=O)(N)COc1c(cccc1C)C | 13 |
| 1mui_ligand_3_454.mol2 | 1mui | 1 | -6.48 | c1(c(cccc1C)C)OCC(=O)N | 13 |
| 2rkg_ligand_3_454.mol2 | 2rkg | 1 | -6.46 | c1(c(cccc1C)C)OCC(=O)N | 13 |
| 2rkf_ligand_3_454.mol2 | 2rkf | 1 | -6.44 | c1(c(cccc1C)C)OCC(=O)N | 13 |
101 ,
11
