Common name
methyl N-[(1S)-2-hydroxy-1-methyl-ethyl]carbamate
IUPAC name
methyl N-[(1S)-2-hydroxy-1-methyl-ethyl]carbamate
SMILES
COC(=O)NC(C)CO
Common name
methyl N-[(1S)-2-hydroxy-1-methyl-ethyl]carbamate
IUPAC name
methyl N-[(1S)-2-hydroxy-1-methyl-ethyl]carbamate
SMILES
COC(=O)NC(C)CO
INCHI
InChI=1S/C5H11NO3/c1-4(3-7)6-5(8)9-2/h4,7H,3H2,1-2H3,(H,6,8)/t4-/m0/s1
FORMULA
C5H11NO3
Common name
methyl N-[(1S)-2-hydroxy-1-methyl-ethyl]carbamate
IUPAC name
methyl N-[(1S)-2-hydroxy-1-methyl-ethyl]carbamate
Molecular weight
133.146
clogP
-0.638
clogS
-0.240
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
58.56
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 |
|---|---|---|---|---|---|
| 1tu6_ligand_4_140.mol2 | 1tu6 | 1 | -5.80 | C(O)[C@@H](NC(=O)OC)C | 9 |
| 4u7v_ligand_4_220.mol2 | 4u7v | 1 | -5.73 | C(O)[C@@H](NC(=O)OC)C | 9 |
| 1hxw_ligand_4_560.mol2 | 1hxw | 1 | -5.67 | C(O)[C@H](C)NC(=O)OC | 9 |
| 4djo_ligand_4_1296.mol2 | 4djo | 1 | -5.67 | N(C(=O)OC)[C@H](CO)C | 9 |
| 1nh0_ligand_4_136.mol2 | 1nh0 | 1 | -5.66 | COC(=O)N[C@H](CO)C | 9 |
| 4djq_ligand_4_967.mol2 | 4djq | 1 | -5.65 | COC(=O)N[C@H](CO)C | 9 |
| 4djr_ligand_4_165.mol2 | 4djr | 1 | -5.63 | C[C@@H](CO)NC(=O)OC | 9 |
| 4djp_ligand_4_55.mol2 | 4djp | 1 | -5.62 | [C@@H](NC(=O)OC)(CO)C | 9 |
144 ,
15
