SID47198128

ID: ALA1488408

Cas Number: 287933-33-9

PubChem CID: 677881

Max Phase: Preclinical

Molecular Formula: C15H10O3

Molecular Weight: 238.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=CC1=C(c2ccccc2)Oc2ccccc2O1

Standard InChI:  InChI=1S/C15H10O3/c16-10-14-15(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)17-14/h1-10H

Standard InChI Key:  BQFFKKHQXOJXBD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.6789   -0.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  6  1  0
  2  5  1  0
  2  7  1  0
  3 11  2  0
  4  5  2  0
  4  8  1  0
  5 11  1  0
  6  7  1  0
  6  9  2  0
  7 10  2  0
  8 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  2  0
 14 15  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1488408

   3-Phenyl-1,4-benzodioxine-2-carbaldehyde

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: 238.24

Molecular Weight (Monoisotopic): 238.0630

AlogP: 3.03

#Rotatable Bonds: 2

Polar Surface Area: 35.53

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: 0.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays