ID: ALA2227929

Max Phase: Preclinical

Molecular Formula: C12H14F3O6P

Molecular Weight: 342.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)(COC(=O)COc1cccc(C(F)(F)F)c1)OC

Standard InChI:  InChI=1S/C12H14F3O6P/c1-18-22(17,19-2)8-21-11(16)7-20-10-5-3-4-9(6-10)12(13,14)15/h3-6H,7-8H2,1-2H3

Standard InChI Key:  FJZDJMYMFUPDJJ-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: 342.21

Molecular Weight (Monoisotopic): 342.0480

AlogP: 3.07

#Rotatable Bonds: 7

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.09

References

1. He HW, Yuan JL, Peng H, Chen T, Shen P, Wan SQ, Li Y, Tan HL, He YH, He JB, Li Y..  (2011)  Studies of O,O-dimethyl α-(2,4-dichlorophenoxyacetoxy)ethylphosphonate (HW02) as a new herbicide. 1. Synthesis and herbicidal activity of HW02 and analogues as novel inhibitors of pyruvate dehydrogenase complex.,  59  (9): [PMID:21452831] [10.1021/jf104247w]

Source

Source(1):

• Scientific Literature