Common name
methyl N-[(2R)-2-hydroxypropyl]carbamate
IUPAC name
methyl N-[(2R)-2-hydroxypropyl]carbamate
SMILES
COC(=O)NCC(C)O
Common name
methyl N-[(2R)-2-hydroxypropyl]carbamate
IUPAC name
methyl N-[(2R)-2-hydroxypropyl]carbamate
SMILES
COC(=O)NCC(C)O
INCHI
InChI=1S/C5H11NO3/c1-4(7)3-6-5(8)9-2/h4,7H,3H2,1-2H3,(H,6,8)/t4-/m1/s1
FORMULA
C5H11NO3
Common name
methyl N-[(2R)-2-hydroxypropyl]carbamate
IUPAC name
methyl N-[(2R)-2-hydroxypropyl]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 |
|---|---|---|---|---|---|
| 4u7v_ligand_4_229.mol2 | 4u7v | 1 | -5.72 | [C@H](O)(C)CNC(=O)OC | 9 |
| 1hxw_ligand_4_573.mol2 | 1hxw | 1 | -5.65 | [C@H](O)(C)CNC(=O)OC | 9 |
| 4djo_ligand_4_1246.mol2 | 4djo | 1 | -5.65 | N(C(=O)OC)C[C@H](O)C | 9 |
| 4djq_ligand_4_937.mol2 | 4djq | 1 | -5.64 | COC(=O)NC[C@H](O)C | 9 |
| 4djr_ligand_4_174.mol2 | 4djr | 1 | -5.61 | [C@@H](O)(C)CNC(=O)OC | 9 |
| 4djp_ligand_4_65.mol2 | 4djp | 1 | -5.60 | C(NC(=O)OC)[C@H](O)C | 9 |
| 4u7q_ligand_4_1133.mol2 | 4u7q | 1 | -5.59 | C(NC(=O)OC)[C@H](C)O | 9 |
| 1sh9_ligand_4_561.mol2 | 1sh9 | 1 | -5.55 | COC(=O)NC[C@H](C)O | 9 |
110 ,
12
