Common name
[(1S)-1,2-dimethylpropyl] formate
IUPAC name
[(1S)-1,2-dimethylpropyl] formate
SMILES
CC(C(OC=O)C)C
Common name
[(1S)-1,2-dimethylpropyl] formate
IUPAC name
[(1S)-1,2-dimethylpropyl] formate
SMILES
CC(C(OC=O)C)C
INCHI
InChI=1S/C6H12O2/c1-5(2)6(3)8-4-7/h4-6H,1-3H3/t6-/m0/s1
FORMULA
C6H12O2
Common name
[(1S)-1,2-dimethylpropyl] formate
IUPAC name
[(1S)-1,2-dimethylpropyl] formate
Molecular weight
116.158
clogP
0.891
clogS
-0.773
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00512 | Dextropropoxyphene |
|
Analgesics; Analgesics, Opioid; Narcotics; Antitussive Agents; Nervous System; Opioids; Diphenylpropylamine Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the relief of mild to moderate pain. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_3_344.mol2 | 1p6d | 1 | -6.11 | [C@H](OC=O)(CC)C | 7 |
| 4k42_ligand_2_54.mol2 | 4k42 | 1 | -5.28 | [C@@H](OC=O)(C)CC | 7 |
| 1p6d_ligand_2_69.mol2 | 1p6d | 0.928571 | -5.78 | C(OC=O)CC | 6 |
| 2qnz_ligand_2_27.mol2 | 2qnz | 0.928571 | -5.63 | C(C)COC=O | 6 |
| 4drk_ligand_2_27.mol2 | 4drk | 0.928571 | -5.22 | CCCOC=O | 6 |
| 4tw7_ligand_2_70.mol2 | 4tw7 | 0.928571 | -5.17 | C(C)COC=O | 6 |
| 4tw8_ligand_2_87.mol2 | 4tw8 | 0.928571 | -5.16 | C(COC=O)C | 6 |
| 4k42_ligand_1_5.mol2 | 4k42 | 0.928571 | -5.07 | C(OC=O)CC | 6 |
120 ,
13
