Common name
(2S)-2-(2-naphthyl)propanoic acid
IUPAC name
(2S)-2-(2-naphthyl)propanoic acid
SMILES
c1(cc2c(cc1)cccc2)C(C)C(=O)O
Common name
(2S)-2-(2-naphthyl)propanoic acid
IUPAC name
(2S)-2-(2-naphthyl)propanoic acid
SMILES
c1(cc2c(cc1)cccc2)C(C)C(=O)O
INCHI
InChI=1S/C13H12O2/c1-9(13(14)15)11-7-6-10-4-2-3-5-12(10)8-11/h2-9H,1H3,(H,14,15)/t9-/m0/s1
FORMULA
C13H12O2
Common name
(2S)-2-(2-naphthyl)propanoic acid
IUPAC name
(2S)-2-(2-naphthyl)propanoic acid
Molecular weight
200.233
clogP
2.873
clogS
-2.828
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00650 | Naproxen |
|
Gout Suppressants; Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Genito Urinary System and Sex Hormones; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Antiinflammatory Preparations, Non-Steroids for Topical Use; Topical Products for Joint and Muscular Pain; Propionic Acid Derivatives; Antiinflammatory Products for Vaginal Administration; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; | For the treatment of rheumatoid arthritis, osteoarthritis, ankylosing spondylitis, tendinitis, bursitis, and acute gout. Also for the relief of mild to moderate pain and the treatment of primary dysmenorrhea. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4or0_ligand_1_1.mol2 | 4or0 | 1 | -8.63 | c1ccc2c(c1)ccc(c2)[C@H](C)C(=O)O | 15 |
| 4po0_ligand_1_1.mol2 | 4po0 | 1 | -8.50 | c1ccc2c(c1)ccc(c2)[C@H](C)C(=O)O | 15 |
| 1lrh_ligand.mol2 | 1lrh | 1 | -8.13 | c12c(cccc1cccc2)CC(=O)O | 15 |
| 4mjp_ligand_1_1.mol2 | 4mjp | 1 | -7.07 | [C@@H](C(=O)O)(C)c1cccc2c1cccc2 | 15 |
| 2pj2_ligand_2_0.mol2 | 2pj2 | 0.967742 | -7.46 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj8_ligand_2_33.mol2 | 2pj8 | 0.967742 | -7.45 | c1(ccccc1)[C@H](C)C(=O)O | 11 |
| 2pj9_ligand_2_25.mol2 | 2pj9 | 0.967742 | -7.38 | C[C@@H](c1ccccc1)C(=O)O | 11 |
| 2piy_ligand_2_52.mol2 | 2piy | 0.967742 | -7.37 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj6_ligand_2_42.mol2 | 2pj6 | 0.967742 | -7.34 | [C@@H](C(=O)O)(c1ccccc1)C | 11 |
| 4rs0_ligand_1_2.mol2 | 4rs0 | 0.967742 | -7.34 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
100 ,
11
