Common name
N-[(2R)-2-hydroxypropyl]propanamide
IUPAC name
N-[(2R)-2-hydroxypropyl]propanamide
SMILES
C(C)C(=O)NCC(O)C
Common name
N-[(2R)-2-hydroxypropyl]propanamide
IUPAC name
N-[(2R)-2-hydroxypropyl]propanamide
SMILES
C(C)C(=O)NCC(O)C
INCHI
InChI=1S/C6H13NO2/c1-3-6(9)7-4-5(2)8/h5,8H,3-4H2,1-2H3,(H,7,9)/t5-/m1/s1
FORMULA
C6H13NO2
Common name
N-[(2R)-2-hydroxypropyl]propanamide
IUPAC name
N-[(2R)-2-hydroxypropyl]propanamide
Molecular weight
131.173
clogP
0.086
clogS
-0.902
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.33
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01076 | Saquinavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of HIV-1 with advanced immunodeficiency together with antiretroviral nucleoside analogues. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mp6_ligand_4_850.mol2 | 3mp6 | 1 | -5.59 | CCC(=O)NC[C@H](O)C | 9 |
| 3jzh_ligand_4_2757.mol2 | 3jzh | 1 | -5.47 | CCC(=O)NC[C@H](O)C | 9 |
| 3mea_ligand_4_850.mol2 | 3mea | 1 | -5.46 | [C@@H](O)(C)CNC(=O)CC | 9 |
| 1au0_ligand_5_2466.mol2 | 1au0 | 1 | -5.45 | C(C)C(=O)NC[C@@H](C)O | 9 |
| 4gpl_ligand_4_395.mol2 | 4gpl | 1 | -5.41 | [C@@H](O)(C)CNC(=O)CC | 9 |
| 4tky_ligand_3_597.mol2 | 4tky | 1 | -5.31 | C([C@H](O)C)NC(=O)CC | 9 |
106 ,
11
