Fluridone

ID: ALA2286104

PubChem CID: 23345745

Max Phase: Preclinical

Molecular Formula: C18H12F3NO

Molecular Weight: 315.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(-c2ccccc2)c[nH]cc1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C18H12F3NO/c19-18(20,21)14-8-4-7-13(9-14)16-11-22-10-15(17(16)23)12-5-2-1-3-6-12/h1-11H,(H,22,23)

Standard InChI Key:  IBMFYIVDYOTODR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.2938   -8.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -9.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007  -10.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104   -9.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -8.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -8.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4107   -8.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   -8.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8259   -8.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233   -7.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -7.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -7.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -8.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338   -9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2420  -10.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9494   -9.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441   -8.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2353   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -9.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005  -10.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927  -11.3400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081  -11.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927  -11.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
  5  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  9 13  1  0
  8 19  2  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286104

   FLURIDONE

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: 315.29

Molecular Weight (Monoisotopic): 315.0871

AlogP: 4.73

#Rotatable Bonds: 2

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.59

References

1. BOGER P.  (1996)  Mode of Action of Herbicides Affecting Carotenogenesis,  21  (4): [10.1584/jpestics.21.473]

Source

Source(1):

• Scientific Literature