ID: ALA2271091

Max Phase: Preclinical

Molecular Formula: C17H16Cl3O6P

Molecular Weight: 453.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1Cl

Standard InChI:  InChI=1S/C17H16Cl3O6P/c1-23-27(22,24-2)17(12-5-3-4-6-13(12)19)26-16(21)10-25-15-8-7-11(18)9-14(15)20/h3-9,17H,10H2,1-2H3

Standard InChI Key:  WLJNNKBDTBSXOB-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: 453.64

Molecular Weight (Monoisotopic): 451.9750

AlogP: 5.75

#Rotatable Bonds: 8

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -0.88

References

1. He H, Chen T, Li Y.  (2007)  Synthesis and herbicidal activity of alkyl 1-(3-trifluoromethylphenoxyacetoxy)-1-substituted methylphosphonates,  32  (1): [10.1584/jpestics.G06-05]

Source

Source(1):

• Scientific Literature