Common name
methyl N-isobutylcarbamate
IUPAC name
methyl N-isobutylcarbamate
SMILES
CC(C)CNC(=O)OC
Common name
methyl N-isobutylcarbamate
IUPAC name
methyl N-isobutylcarbamate
SMILES
CC(C)CNC(=O)OC
INCHI
InChI=1S/C6H13NO2/c1-5(2)4-7-6(8)9-3/h5H,4H2,1-3H3,(H,7,8)
FORMULA
C6H13NO2
Common name
methyl N-isobutylcarbamate
IUPAC name
methyl N-isobutylcarbamate
Molecular weight
131.173
clogP
0.235
clogS
-1.200
Frequency
0.0017
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
38.33
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01634 | Ledipasvir |
|
Antiviral Agents; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; | Ledipasvir in combination with sofosbuvir, or in combination with sofosbuvir and ribavirin, is indicated for the treatment of chronic hepatitis C (CHC) genotype 1 infection in adults. |
| FDBD01682 | Daclatasvir |
|
Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; CYP3A4 Inhibitors; | Daklinza is used to treat patients who have chronic hepatitis C virus (HCV) genotype 3 infection. Daklinza is typically taken in conjunction with sofosbuvir. (2). |
| FDBD01793 | Ombitasvir |
|
Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; | For use in combination with paritaprevir, ritonavir and dasabuvir for the treatment of HCV genotype 1, and with paritaprevir and ritonavir for the treatment of HCV genotype 4. |
| FDBD01836 | Elbasvir |
|
; | |
| FDBD03040 | tolprocarb |
|
Fungicide | Fungicide |
5 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wkz_ligand_2_77.mol2 | 2wkz | 1 | -6.64 | C(NC(=O)OC)C(C)(C)C | 10 |
| 2cen_ligand_2_63.mol2 | 2cen | 1 | -6.63 | C(C(C)(C)C)NC(=O)OC | 10 |
| 2uy0_ligand_2_39.mol2 | 2uy0 | 1 | -6.63 | N(C(=O)OC)CC(C)(C)C | 10 |
| 2wl0_ligand_2_77.mol2 | 2wl0 | 1 | -6.63 | C(C(C)(C)C)NC(=O)OC | 10 |
| 2cej_ligand_2_37.mol2 | 2cej | 1 | -6.61 | O=C(NCC(C)(C)C)OC | 10 |
| 2cem_ligand_2_63.mol2 | 2cem | 1 | -6.60 | C(C(C)(C)C)NC(=O)OC | 10 |
| 2uxz_ligand_2_69.mol2 | 2uxz | 1 | -6.59 | C(C)(C)(C)CNC(=O)OC | 10 |
| 2xye_ligand_2_114.mol2 | 2xye | 1 | -6.58 | N(C(=O)OC)CC(C)(C)C | 10 |
| 2xyf_ligand_2_117.mol2 | 2xyf | 1 | -6.55 | O(C(=O)NCC(C)(C)C)C | 10 |
194 ,
20
