Common name
methyl N-[(1S,2R)-2-hydroxy-1-methyl-propyl]carbamate
IUPAC name
methyl N-[(1S,2R)-2-hydroxy-1-methyl-propyl]carbamate
SMILES
COC(=O)NC(C)C(C)O
Common name
methyl N-[(1S,2R)-2-hydroxy-1-methyl-propyl]carbamate
IUPAC name
methyl N-[(1S,2R)-2-hydroxy-1-methyl-propyl]carbamate
SMILES
COC(=O)NC(C)C(C)O
INCHI
InChI=1S/C6H13NO3/c1-4(5(2)8)7-6(9)10-3/h4-5,8H,1-3H3,(H,7,9)/t4-,5+/m0/s1
FORMULA
C6H13NO3
Common name
methyl N-[(1S,2R)-2-hydroxy-1-methyl-propyl]carbamate
IUPAC name
methyl N-[(1S,2R)-2-hydroxy-1-methyl-propyl]carbamate
Molecular weight
147.172
clogP
-0.437
clogS
-0.284
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 |
|---|---|---|---|---|---|
| 4u7v_ligand_5_495.mol2 | 4u7v | 1 | -6.07 | [C@H](O)(C)[C@@H](NC(=O)OC)C | 10 |
| 1hxw_ligand_5_1820.mol2 | 1hxw | 1 | -6.02 | [C@H](O)(C)[C@@H](NC(=O)OC)C | 10 |
| 4djo_ligand_5_2878.mol2 | 4djo | 1 | -6.00 | N(C(=O)OC)[C@H]([C@H](O)C)C | 10 |
| 4djq_ligand_5_1947.mol2 | 4djq | 1 | -5.99 | COC(=O)N[C@H]([C@H](O)C)C | 10 |
| 4djp_ligand_5_166.mol2 | 4djp | 1 | -5.96 | [C@@H](NC(=O)OC)([C@H](O)C)C | 10 |
| 4djr_ligand_5_331.mol2 | 4djr | 1 | -5.96 | C[C@@H]([C@H](O)C)NC(=O)OC | 10 |
| 4u7q_ligand_5_4439.mol2 | 4u7q | 1 | -5.95 | [C@@H](NC(=O)OC)([C@H](C)O)C | 10 |
| 1sh9_ligand_5_1820.mol2 | 1sh9 | 1 | -5.89 | COC(=O)N[C@H]([C@H](C)O)C | 10 |
110 ,
12
