ID: ALA2289471

Max Phase: Preclinical

Molecular Formula: C6H6NaO5P

Molecular Weight: 190.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)([O-])C(=O)c1ccco1.[Na+]

Standard InChI:  InChI=1S/C6H7O5P.Na/c1-10-12(8,9)6(7)5-3-2-4-11-5;/h2-4H,1H3,(H,8,9);/q;+1/p-1

Standard InChI Key:  XUJLKPZRLDDTFO-UHFFFAOYSA-M

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

Properties

Molecular Weight: 190.09

Molecular Weight (Monoisotopic): 190.0031

AlogP: 1.25

#Rotatable Bonds: 3

Polar Surface Area: 76.74

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.74

CX Basic pKa:

CX LogP: -0.02

CX LogD: -2.33

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.73

Np Likeness Score: -0.36

References

1. He HW, Peng H, Wang T, Wang C, Yuan JL, Chen T, He J, Tan X..  (2013)  α-(Substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonates: synthesis, herbicidal activity, inhibition on pyruvate dehydrogenase complex (PDHc), and application as postemergent herbicide against broadleaf weeds.,  61  (10): [PMID:23398199] [10.1021/jf305153h]

Source

Source(1):

• Scientific Literature