Common name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]formamide
IUPAC name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]formamide
SMILES
CC(CC(C)NC=O)O
Common name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]formamide
IUPAC name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]formamide
SMILES
CC(CC(C)NC=O)O
INCHI
InChI=1S/C6H13NO2/c1-5(7-4-8)3-6(2)9/h4-6,9H,3H2,1-2H3,(H,7,8)/t5-,6-/m0/s1
FORMULA
C6H13NO2
Common name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]formamide
IUPAC name
N-[(1S,3S)-3-hydroxy-1-methyl-butyl]formamide
Molecular weight
131.173
clogP
0.070
clogS
-0.546
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 |
|---|---|---|---|---|---|
| 1lee_ligand_5_1231.mol2 | 1lee | 1 | -6.15 | [C@@H](O)(C)C[C@H](C)NC=O | 9 |
| 1lf2_ligand_5_1231.mol2 | 1lf2 | 1 | -6.13 | [C@H](C[C@H](O)C)(NC=O)C | 9 |
| 2q55_ligand_5_1806.mol2 | 2q55 | 1 | -5.93 | C[C@H](NC=O)C[C@H](O)C | 9 |
| 2o4s_ligand_5_2548.mol2 | 2o4s | 1 | -5.92 | C([C@H](O)C)[C@@H](NC=O)C | 9 |
| 2q54_ligand_5_2219.mol2 | 2q54 | 1 | -5.92 | [C@@H](O)(C)C[C@H](C)NC=O | 9 |
| 2q5k_ligand_5_2548.mol2 | 2q5k | 1 | -5.92 | [C@@H](O)(C)C[C@H](C)NC=O | 9 |
| 1hxw_ligand_5_4901.mol2 | 1hxw | 1 | -5.91 | [C@H](O)(C[C@@H](NC=O)C)C | 9 |
| 4u7v_ligand_5_965.mol2 | 4u7v | 1 | -5.91 | [C@@H](NC=O)(C[C@H](O)C)C | 9 |
124 ,
13
