Common name
2,2-dimethylpentane
IUPAC name
2,2-dimethylpentane
SMILES
C(C)CC(C)(C)C
Common name
2,2-dimethylpentane
IUPAC name
2,2-dimethylpentane
SMILES
C(C)CC(C)(C)C
INCHI
InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3
FORMULA
C7H16
Common name
2,2-dimethylpentane
IUPAC name
2,2-dimethylpentane
Molecular weight
100.202
clogP
1.898
clogS
-2.208
Frequency
0.0007
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00254 | Meprobamate |
|
Anti-Anxiety Agents; Hypnotics and Sedatives; Anticonvulsants; Muscle Relaxants, Central; Nervous System; Anxiolytics; Psycholeptics; Carbamates; Cytochrome P-450 CYP2C19 Inducers; CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); | For the management of anxiety disorders or for the short-term relief of the symptoms of anxiety. |
| FDBD00275 | Carisoprodol |
|
Muscle Relaxants, Central; Neuromuscular Agents; Muscle Relaxants, Skeletal; Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; Carbamic Acid Esters; Cytochrome P-450 CYP2C19 Inducers; | For the relief of discomfort associated with acute, painful, musculoskeletal conditions. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mga_ligand_2_0.mol2 | 4mga | 1 | -6.98 | C(C(C)(C)C)C(C)C | 8 |
| 1ikt_ligand_2_0.mol2 | 1ikt | 1 | -6.97 | C(C)(C)CC(C)(C)C | 8 |
| 2yiu_ligand_4_296.mol2 | 2yiu | 1 | -6.87 | C(C)(C)CC(C)C | 7 |
| 3hy5_ligand_3_31.mol2 | 3hy5 | 1 | -6.74 | CC(C)CCC | 6 |
| 1gt3_ligand_3_0.mol2 | 1gt3 | 1 | -6.73 | CCC(C)CC | 6 |
| 4u82_ligand_4_680.mol2 | 4u82 | 1 | -6.69 | CCCC(C)C | 6 |
| 5d1r_ligand_3_64.mol2 | 5d1r | 1 | -6.67 | CCCCC | 5 |
| 2igx_ligand_3_100.mol2 | 2igx | 1 | -6.63 | CCCCC | 5 |
| 2yiu_ligand_3_130.mol2 | 2yiu | 1 | -6.61 | C(C)(C)CCC | 6 |
| 2vcg_ligand_4_205.mol2 | 2vcg | 1 | -6.59 | C(C)CCC | 5 |
1224 ,
123
