Responsive image

Common name

(2R)-2-(p-tolyl)propanoic acid

IUPAC name

(2R)-2-(p-tolyl)propanoic acid

SMILES

c1(ccc(cc1)C(C)C(=O)O)C

Common name

(2R)-2-(p-tolyl)propanoic acid

IUPAC name

(2R)-2-(p-tolyl)propanoic acid

SMILES

c1(ccc(cc1)C(C)C(=O)O)C

INCHI

InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m1/s1

FORMULA

C10H12O2

Responsive image

Common name

(2R)-2-(p-tolyl)propanoic acid

IUPAC name

(2R)-2-(p-tolyl)propanoic acid





Molecular weight

164.201

clogP

2.191

clogS

-1.979

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
FDBD00902 Ibuprofen Responsive image For symptomatic treatment of rheumatoid arthritis, juvenile rheumatoid arthritis and osteoarthritis. May be used to treat mild to moderate pain and for the management of dysmenorrhea. May be used to reduce fever. Has been used with some success for treating ankylosing spondylitis, gout and psoriatic arthritis. May reduce pain, fever and inflammation of pericarditis. May be used IV with opiates to relieve moderate to severe pain. Ibuprofen lysine may be used IV to treat patent ductus arteriosus (PDA) in premature neonates.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4rs0_ligand_2_2.mol2 4rs0 1 -7.66 c1(ccc(cc1)C)[C@@H](C(=O)O)C 12
1zeo_ligand_2_27.mol2 1zeo 1 -7.21 c1(ccc(cc1)C(C)C)CC(=O)O 13
4x6s_ligand_2_84.mol2 4x6s 1 -6.64 Cc1ccc(CC(=O)O)cc1 11
1bhf_ligand_3_196.mol2 1bhf 1 -6.56 c1(ccc(cc1)CC(=O)O)CC 12
1bhf_ligand_2_42.mol2 1bhf 1 -6.49 c1(ccc(cc1)CC(=O)O)C 11
2pj2_ligand_2_0.mol2 2pj2 0.9375 -7.46 C[C@H](C(=O)O)c1ccccc1 11
2pj8_ligand_2_33.mol2 2pj8 0.9375 -7.45 c1(ccccc1)[C@H](C)C(=O)O 11
2pj9_ligand_2_25.mol2 2pj9 0.9375 -7.38 C[C@@H](c1ccccc1)C(=O)O 11
2piy_ligand_2_52.mol2 2piy 0.9375 -7.37 C[C@H](C(=O)O)c1ccccc1 11
2pj6_ligand_2_42.mol2 2pj6 0.9375 -7.34 [C@@H](C(=O)O)(c1ccccc1)C 11
100 , 11