ID: ALA4080879

Max Phase: Preclinical

Molecular Formula: C12H15FO2

Molecular Weight: 210.25

Molecule Type: Small molecule

Representations

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

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

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: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

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