ID: ALA2271094

Max Phase: Preclinical

Molecular Formula: C15H12Cl3O6P

Molecular Weight: 425.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H12Cl3O6P/c16-9-5-6-13(12(18)7-9)23-8-14(19)24-15(25(20,21)22)10-3-1-2-4-11(10)17/h1-7,15H,8H2,(H2,20,21,22)

Standard InChI Key:  RXNQIALCDQGMEB-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: 425.59

Molecular Weight (Monoisotopic): 423.9437

AlogP: 4.45

#Rotatable Bonds: 6

Polar Surface Area: 93.06

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: 3.77

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -0.86

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