Responsive image

Common name

(2R)-2-(4-formylphenyl)propanoic acid

IUPAC name

(2R)-2-(4-formylphenyl)propanoic acid

SMILES

O=Cc1ccc(cc1)C(C)C(=O)O

Common name

(2R)-2-(4-formylphenyl)propanoic acid

IUPAC name

(2R)-2-(4-formylphenyl)propanoic acid

SMILES

O=Cc1ccc(cc1)C(C)C(=O)O

INCHI

InChI=1S/C10H10O3/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-7H,1H3,(H,12,13)/t7-/m1/s1

FORMULA

C10H10O3

Responsive image

Common name

(2R)-2-(4-formylphenyl)propanoic acid

IUPAC name

(2R)-2-(4-formylphenyl)propanoic acid





Molecular weight

178.185

clogP

1.894

clogS

-1.548

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

54.37

Number of Rings

1

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00730 Suprofen Responsive image Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Propionic Acid Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Used as eye drops to inhibit the miosis (pupil constriction) that may occur during ocular surgery.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4rs0_ligand_2_2.mol2 4rs0 0.864865 -7.66 c1(ccc(cc1)C)[C@@H](C(=O)O)C 12
1zeo_ligand_2_27.mol2 1zeo 0.864865 -7.21 c1(ccc(cc1)C(C)C)CC(=O)O 13
4x6s_ligand_2_84.mol2 4x6s 0.864865 -6.64 Cc1ccc(CC(=O)O)cc1 11
1bhf_ligand_3_196.mol2 1bhf 0.864865 -6.56 c1(ccc(cc1)CC(=O)O)CC 12
1bhf_ligand_2_42.mol2 1bhf 0.864865 -6.49 c1(ccc(cc1)CC(=O)O)C 11
2pj2_ligand_2_0.mol2 2pj2 0.810811 -7.46 C[C@H](C(=O)O)c1ccccc1 11
2pj8_ligand_2_33.mol2 2pj8 0.810811 -7.45 c1(ccccc1)[C@H](C)C(=O)O 11
2pj9_ligand_2_25.mol2 2pj9 0.810811 -7.38 C[C@@H](c1ccccc1)C(=O)O 11
2piy_ligand_2_52.mol2 2piy 0.810811 -7.37 C[C@H](C(=O)O)c1ccccc1 11
2pj6_ligand_2_42.mol2 2pj6 0.810811 -7.34 [C@@H](C(=O)O)(c1ccccc1)C 11
102 , 11