3-(2-methoxyphenyl)-4H-chromen-4-one

ID: ALA5188121

PubChem CID: 583039

Max Phase: Preclinical

Molecular Formula: C16H12O3

Molecular Weight: 252.27

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1coc2ccccc2c1=O

Standard InChI:  InChI=1S/C16H12O3/c1-18-14-8-4-2-6-11(14)13-10-19-15-9-5-3-7-12(15)16(13)17/h2-10H,1H3

Standard InChI Key:  IVHDCWICIDMPKT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.3574   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  5  1  0
  7  6  2  0
  7  2  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  6 11  1  0
 12  3  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5188121

   2'-Methoxyisoflavone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 252.27

Molecular Weight (Monoisotopic): 252.0786

AlogP: 3.47

#Rotatable Bonds: 2

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: 0.33

References

1. Kampschulte N, Berking T, Çelik IE, Kirsch SF, Schebb NH..  (2022)  Inhibition of cytochrome P450 monooxygenase-catalyzed oxylipin formation by flavonoids: Evaluation of structure-activity relationship towards CYP4F2-selective inhibitors.,  238  [PMID:35576701] [10.1016/j.ejmech.2022.114332]

Source

Source(1):

• Scientific Literature