Common name
2-(1-methylcyclopropyl)acetic acid
IUPAC name
2-(1-methylcyclopropyl)acetic acid
SMILES
C1(CC1)(C)CC(=O)O
Common name
2-(1-methylcyclopropyl)acetic acid
IUPAC name
2-(1-methylcyclopropyl)acetic acid
SMILES
C1(CC1)(C)CC(=O)O
INCHI
InChI=1S/C6H10O2/c1-6(2-3-6)4-5(7)8/h2-4H2,1H3,(H,7,8)
FORMULA
C6H10O2
Common name
2-(1-methylcyclopropyl)acetic acid
IUPAC name
2-(1-methylcyclopropyl)acetic acid
Molecular weight
114.142
clogP
1.169
clogS
-0.807
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00344 | Montelukast |
|
Anti-Asthmatic Agents; Anti-Arrhythmia Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of asthma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1q_ligand_3_0.mol2 | 2c1q | 0.9375 | -6.73 | CCCCC(=O)O | 7 |
| 4qfo_ligand_2_20.mol2 | 4qfo | 0.9375 | -6.72 | C(C(=O)O)CC(C)C | 8 |
| 2avi_ligand_3_0.mol2 | 2avi | 0.9375 | -6.64 | C(=O)(O)CCCC | 7 |
| 4pox_ligand_2_12.mol2 | 4pox | 0.9375 | -6.64 | C(C(=O)O)CCC | 7 |
| 4pow_ligand_3_3.mol2 | 4pow | 0.9375 | -6.58 | C(C)CCC(=O)O | 7 |
| 2uyw_ligand_3_0.mol2 | 2uyw | 0.9375 | -6.54 | CCCCC(=O)O | 7 |
| 4bj8_ligand_3_0.mol2 | 4bj8 | 0.9375 | -6.54 | C(=O)(O)CCCC | 7 |
255 ,
26
