Common name
methyl 2-phenylacetate
IUPAC name
methyl 2-phenylacetate
SMILES
C(c1ccccc1)C(=O)OC
Common name
methyl 2-phenylacetate
IUPAC name
methyl 2-phenylacetate
SMILES
C(c1ccccc1)C(=O)OC
INCHI
InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
FORMULA
C9H10O2
Common name
methyl 2-phenylacetate
IUPAC name
methyl 2-phenylacetate
Molecular weight
150.175
clogP
2.027
clogS
-2.103
Frequency
0.0010
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00299 | Methylphenidate |
|
Central Nervous System Stimulants; Dopamine Uptake Inhibitors; Nervous System; Psychoanaleptics; Centrally Acting Sympathomimetics; Psychostimulants, Agents Used for Adhd and Nootropics; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For use as an integral part of a total treatment program which typically includes other remedial measures (psychological, educational, social) for a stabilizing effect in children with a behavioral syndrome characterized by the following group of developmentally inappropriate symptoms: moderate-to-severe distractibility, short attention span, hyperactivity, emotional lability, and impulsivity. |
| FDBD00833 | Cyclopentolate |
|
Muscarinic Antagonists; Parasympatholytics; Mydriatics; Ophthalmologicals; Sensory Organs; Anticholinergics; Mydriatics and Cycloplegics; | Used mainly to produce mydriasis and cycloplegia for diagnostic purposes. |
| FDBD01441 | Dexmethylphenidate |
|
Central Nervous System Stimulants; Dopamine Uptake Inhibitors; Nervous System; Psychoanaleptics; Centrally Acting Sympathomimetics; Psychostimulants, Agents Used for Adhd and Nootropics; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Dexmethylphenidate is used as a treatment for ADHD, ideally in conjunction with psychological, educational, behavioral or other forms of treatment. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1sqb_ligand_1_4.mol2 | 1sqb | 1 | -7.71 | C[C@H](C(=O)OC)c1ccccc1 | 12 |
| 4gd6_ligand_2_0.mol2 | 4gd6 | 1 | -5.80 | C(C(=O)OC)c1ccccc1 | 11 |
| 2pj2_ligand_2_0.mol2 | 2pj2 | 0.882353 | -7.46 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj8_ligand_2_33.mol2 | 2pj8 | 0.882353 | -7.45 | c1(ccccc1)[C@H](C)C(=O)O | 11 |
| 2pj9_ligand_2_25.mol2 | 2pj9 | 0.882353 | -7.38 | C[C@@H](c1ccccc1)C(=O)O | 11 |
| 2piy_ligand_2_52.mol2 | 2piy | 0.882353 | -7.37 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj6_ligand_2_42.mol2 | 2pj6 | 0.882353 | -7.34 | [C@@H](C(=O)O)(c1ccccc1)C | 11 |
| 4rs0_ligand_1_2.mol2 | 4rs0 | 0.882353 | -7.34 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
| 2pj7_ligand_2_25.mol2 | 2pj7 | 0.882353 | -7.33 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
| 2pja_ligand_2_75.mol2 | 2pja | 0.882353 | -7.26 | [C@H](C(=O)O)(C)c1ccccc1 | 11 |
100 ,
11
