Common name
methyl N-(2-hydroxyethyl)carbamate
IUPAC name
methyl N-(2-hydroxyethyl)carbamate
SMILES
O(C(=O)NCCO)C
Common name
methyl N-(2-hydroxyethyl)carbamate
IUPAC name
methyl N-(2-hydroxyethyl)carbamate
SMILES
O(C(=O)NCCO)C
INCHI
InChI=1S/C4H9NO3/c1-8-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)
FORMULA
C4H9NO3
Common name
methyl N-(2-hydroxyethyl)carbamate
IUPAC name
methyl N-(2-hydroxyethyl)carbamate
Molecular weight
119.119
clogP
-0.803
clogS
-0.193
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 |
|---|---|---|---|---|---|
| 1w10_ligand_3_216.mol2 | 1w10 | 1 | -5.43 | COC(=O)NCCO | 8 |
| 1tu6_ligand_3_85.mol2 | 1tu6 | 1 | -5.39 | C(O)CNC(=O)OC | 8 |
| 4u7v_ligand_3_67.mol2 | 4u7v | 1 | -5.38 | C(O)CNC(=O)OC | 8 |
| 4djo_ligand_3_406.mol2 | 4djo | 1 | -5.30 | C(NC(=O)OC)CO | 8 |
| 1hxw_ligand_3_121.mol2 | 1hxw | 1 | -5.29 | C(O)CNC(=O)OC | 8 |
| 4djq_ligand_3_335.mol2 | 4djq | 1 | -5.28 | COC(=O)NCCO | 8 |
132 ,
14
