Common name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]acetamide
IUPAC name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]acetamide
SMILES
CC(=O)NC(C)CC(C)O
Common name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]acetamide
IUPAC name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]acetamide
SMILES
CC(=O)NC(C)CC(C)O
INCHI
InChI=1S/C7H15NO2/c1-5(4-6(2)9)8-7(3)10/h5-6,9H,4H2,1-3H3,(H,8,10)/t5-,6-/m0/s1
FORMULA
C7H15NO2
Common name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]acetamide
IUPAC name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]acetamide
Molecular weight
145.200
clogP
0.320
clogS
-0.946
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 |
|---|---|---|---|---|
| FDBD00376 | Ritonavir |
|
Protease Inhibitors; 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 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inducers of CYP3A4 and P-glycoprotein; 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 |
|---|---|---|---|---|---|
| 2q54_ligand_6_3297.mol2 | 2q54 | 1 | -6.25 | [C@@H](O)(C)C[C@H](C)NC(=O)C | 10 |
| 2q55_ligand_6_2863.mol2 | 2q55 | 1 | -6.25 | C([C@H](O)C)[C@H](C)NC(=O)C | 10 |
| 2o4s_ligand_6_3626.mol2 | 2o4s | 1 | -6.24 | CC(=O)N[C@H](C[C@H](O)C)C | 10 |
| 2q5k_ligand_6_3626.mol2 | 2q5k | 1 | -6.23 | C[C@@H](O)C[C@H](C)NC(=O)C | 10 |
| 1hxw_ligand_6_10661.mol2 | 1hxw | 1 | -6.22 | [C@H](O)(C[C@@H](NC(=O)C)C)C | 10 |
| 2rkf_ligand_6_3626.mol2 | 2rkf | 1 | -6.19 | C[C@H](NC(=O)C)C[C@H](O)C | 10 |
| 4u7q_ligand_6_14845.mol2 | 4u7q | 1 | -6.18 | C[C@H](C[C@@H](NC(=O)C)C)O | 10 |
| 2qhc_ligand_6_3626.mol2 | 2qhc | 1 | -6.17 | C([C@H](O)C)[C@H](C)NC(=O)C | 10 |
107 ,
11
