Responsive image

Common name

(2R)-2-(3-fluorophenyl)propanoic acid

IUPAC name

(2R)-2-(3-fluorophenyl)propanoic acid

SMILES

Fc1cccc(c1)C(C)C(=O)O

Common name

(2R)-2-(3-fluorophenyl)propanoic acid

IUPAC name

(2R)-2-(3-fluorophenyl)propanoic acid

SMILES

Fc1cccc(c1)C(C)C(=O)O

INCHI

InChI=1S/C9H9FO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H,11,12)/t6-/m1/s1

FORMULA

C9H9FO2

Responsive image

Common name

(2R)-2-(3-fluorophenyl)propanoic acid

IUPAC name

(2R)-2-(3-fluorophenyl)propanoic acid





Molecular weight

168.165

clogP

2.129

clogS

-1.874

Frequency

0.0003





HBond Acceptor

2

HBond Donor

1

Total Polar
Surface Area

37.3

Number of Rings

1

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00576 Flurbiprofen Responsive image Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Analgesics; Respiratory System; Ophthalmologicals; Sensory Organs; Throat Preparations; Musculo-Skeletal System; Antiinflammatory Agents; 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; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Flurbiprofen tablets are indicated for the acute or long-term symptomatic treatment of rheumatoid arthritis, osteorarthritis and anklosing spondylitis. It may also be used to treat pain associated with dysmenorrhea and mild to moderate pain accompanied by inflammation (e.g. bursitis, tendonitis, soft tissue trauma). Topical ophthalmic formulations may be used pre-operatively to prevent intraoperative miosis.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2hwi_ligand_1_0.mol2 2hwi 0.840909 -6.78 c1cc(ccc1CC(=O)O)F 11
2bz6_ligand_1_4.mol2 2bz6 0.804348 -5.82 C(C(=O)O)c1c(F)cccc1 11
2pj2_ligand_2_0.mol2 2pj2 0.714286 -7.46 C[C@H](C(=O)O)c1ccccc1 11
2pj8_ligand_2_33.mol2 2pj8 0.714286 -7.45 c1(ccccc1)[C@H](C)C(=O)O 11
2pj9_ligand_2_25.mol2 2pj9 0.714286 -7.38 C[C@@H](c1ccccc1)C(=O)O 11
2piy_ligand_2_52.mol2 2piy 0.714286 -7.37 C[C@H](C(=O)O)c1ccccc1 11
2pj6_ligand_2_42.mol2 2pj6 0.714286 -7.34 [C@@H](C(=O)O)(c1ccccc1)C 11
4rs0_ligand_1_2.mol2 4rs0 0.714286 -7.34 c1(ccccc1)[C@@H](C(=O)O)C 11
2pj7_ligand_2_25.mol2 2pj7 0.714286 -7.33 c1(ccccc1)[C@@H](C(=O)O)C 11
2pja_ligand_2_75.mol2 2pja 0.714286 -7.26 [C@H](C(=O)O)(C)c1ccccc1 11
108 , 11