ID: ALA1095335

Max Phase: Preclinical

Molecular Formula: C12H12F4O

Molecular Weight: 248.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C(F)CCCc1ccccc1)C(F)(F)F

Standard InChI:  InChI=1S/C12H12F4O/c13-10(11(17)12(14,15)16)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

Standard InChI Key:  ZJWMBXPFXFSELY-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: 248.22

Molecular Weight (Monoisotopic): 248.0824

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -0.31

References

1. Kokotos G, Hsu YH, Burke JE, Baskakis C, Kokotos CG, Magrioti V, Dennis EA..  (2010)  Potent and selective fluoroketone inhibitors of group VIA calcium-independent phospholipase A2.,  53  (9): [PMID:20369880] [10.1021/jm901872v]

Source

Source(1):

• Scientific Literature