2-fluoro-2-[4-(2-methylpropyl)phenyl]acetic acid

ID: ALA4080879

PubChem CID: 12602112

Max Phase: Preclinical

Molecular Formula: C12H15FO2

Molecular Weight: 210.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(F)C(=O)O)cc1

Standard InChI:  InChI=1S/C12H15FO2/c1-8(2)7-9-3-5-10(6-4-9)11(13)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,14,15)

Standard InChI Key:  ADESHRGMBYLFRA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   12.3540  -12.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0631  -11.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3540  -12.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6449  -11.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7722  -12.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772  -11.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1862  -12.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1862  -12.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772  -13.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7722  -12.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912  -13.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003  -12.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3094  -13.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003  -12.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0631  -10.8551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 11  1  0
  2  5  1  0
  2 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4080879

   2-Fluoro-2-[4-(2-methylpropyl)phenyl]acetic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 210.25

Molecular Weight (Monoisotopic): 210.1056

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.19

CX Basic pKa: ┄

CX LogP: 3.48

CX LogD: 0.43

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -0.21

References

1. Lynagh T, Romero-Rojo JL, Lund C, Pless SA..  (2017)  Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.,  60  (19): [PMID:28949138] [10.1021/acs.jmedchem.7b01072]

Source

Source(1):

• Scientific Literature