ID: ALA2289481

Max Phase: Preclinical

Molecular Formula: C15H16FO7P

Molecular Weight: 358.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)(OC)C(OC(=O)COc1ccccc1F)c1ccco1

Standard InChI:  InChI=1S/C15H16FO7P/c1-19-24(18,20-2)15(13-8-5-9-21-13)23-14(17)10-22-12-7-4-3-6-11(12)16/h3-9,15H,10H2,1-2H3

Standard InChI Key:  MMAVYRAHAAELSR-UHFFFAOYSA-N

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: 358.26

Molecular Weight (Monoisotopic): 358.0618

AlogP: 3.53

#Rotatable Bonds: 8

Polar Surface Area: 84.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.20

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