disodium (4-methylphenoxy)(oxido)phosphinecarboxylate oxide

ID: ALA90955

PubChem CID: 13077917

Max Phase: Preclinical

Molecular Formula: C8H7Na2O5P

Molecular Weight: 216.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OP(=O)([O-])C(=O)[O-])cc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C8H9O5P.2Na/c1-6-2-4-7(5-3-6)13-14(11,12)8(9)10;;/h2-5H,1H3,(H,9,10)(H,11,12);;/q;2*+1/p-2

Standard InChI Key:  XBZLJOFUUIKMAO-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 16 14  0  0  0  0  0  0  0  0999 V2000
    2.1167   -6.0667    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.0417   -4.5667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -5.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -3.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -4.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -5.1917    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  3  2  1  0
  4  2  1  0
  5  2  1  0
  6  2  2  0
  7  3  1  0
  8  3  2  0
  9  4  1  0
 10 13  1  0
 11  9  2  0
 12  9  1  0
 13 12  2  0
 14 11  1  0
 15 10  1  0
 14 10  2  0
M  CHG  4   1   1   5  -1   7  -1  16   1
M  END

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: 216.13

Molecular Weight (Monoisotopic): 216.0188

AlogP: 2.24

#Rotatable Bonds: 3

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.07

CX Basic pKa: ┄

CX LogP: 1.87

CX LogD: -3.75

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.76

Np Likeness Score: -0.02

References

1. Norén JO, Helgstrand E, Johansson NG, Misiorny A, Stening G..  (1983)  Synthesis of esters of phosphonoformic acid and their antiherpes activity.,  26  (2): [PMID:6298425] [10.1021/jm00356a028]

Source

Source(1):

• Scientific Literature