2-3(4-methylphenyl)-1,4,2-dioxazole-5-yl-phenol

ID: ALA1098914

PubChem CID: 46193625

Max Phase: Preclinical

Molecular Formula: C15H13NO3

Molecular Weight: 255.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=NOC(c3ccccc3O)O2)cc1

Standard InChI:  InChI=1S/C15H13NO3/c1-10-6-8-11(9-7-10)14-16-19-15(18-14)12-4-2-3-5-13(12)17/h2-9,15,17H,1H3

Standard InChI Key:  FFNPYUHDBUHCER-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0860  -11.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731  -10.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860  -10.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028  -10.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860  -12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281  -12.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348  -12.7946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469  -12.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948  -11.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395  -11.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703  -12.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932  -12.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205  -12.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210  -12.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932  -11.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705  -11.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436  -12.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  8 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 16 19  1  0
 10 13  1  0
  2 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1098914

   2-[3-(4-Methylphenyl)-1,4,2-dioxazol-5-yl]phenol

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: 255.27

Molecular Weight (Monoisotopic): 255.0895

AlogP: 3.11

#Rotatable Bonds: 2

Polar Surface Area: 51.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: 1.18

CX LogP: 4.22

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.10

References

1. Irfan I, Sawangjaroen N, Bhat AR, Azam A..  (2010)  New dioxazole derivatives: Synthesis and effects on the growth of Entamoeba histolytica and Giardia intestinalis.,  45  (4): [PMID:20122767] [10.1016/j.ejmech.2009.12.051]

Source

Source(1):

• Scientific Literature