5-(2-methoxyethyl)benzene-1,2,3-triol

ID: ALA2281938

PubChem CID: 71521876

Max Phase: Preclinical

Molecular Formula: C9H12O4

Molecular Weight: 184.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCc1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C9H12O4/c1-13-3-2-6-4-7(10)9(12)8(11)5-6/h4-5,10-12H,2-3H2,1H3

Standard InChI Key:  HLFKICCDIMPQOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    8.5961   -4.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -5.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -4.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -5.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -4.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -3.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -3.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -5.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106   -5.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251   -4.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  2  0
  7  9  1  0
  6 10  1  0
  5 11  1  0
  1 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2281938

   3,4,5-Trihydroxyphenethyl methyl ether

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: 184.19

Molecular Weight (Monoisotopic): 184.0736

AlogP: 0.99

#Rotatable Bonds: 3

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.09

CX Basic pKa: ┄

CX LogP: 1.23

CX LogD: 1.22

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.61

Np Likeness Score: 0.88

References

1. Barontini M, Proietti Silvestri I, Nardi V, Crisante F, Pepe G, Pari L, Gallucci F, Bovicelli P, Righi G.  (2013)  Synthesis and biological evaluation of gallic acid analogs,  22  (2): [10.1007/s00044-012-0052-8]

Source

Source(1):

• Scientific Literature