ID: ALA2271090

Max Phase: Preclinical

Molecular Formula: C15H23O6P

Molecular Weight: 330.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(OCC)C(C)OC(=O)COc1ccc(C)cc1

Standard InChI:  InChI=1S/C15H23O6P/c1-5-19-22(17,20-6-2)13(4)21-15(16)11-18-14-9-7-12(3)8-10-14/h7-10,13H,5-6,11H2,1-4H3

Standard InChI Key:  WGEBMURQBQVAFO-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: 330.32

Molecular Weight (Monoisotopic): 330.1232

AlogP: 3.53

#Rotatable Bonds: 9

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: 2.70

CX LogD: 2.70

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -0.65

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