ID: ALA2270887

Max Phase: Preclinical

Molecular Formula: C12H17O6P

Molecular Weight: 288.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)(OC)C(C)OC(=O)COc1ccccc1

Standard InChI:  InChI=1S/C12H17O6P/c1-10(19(14,15-2)16-3)18-12(13)9-17-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3

Standard InChI Key:  HZANRKFQHVHYPM-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: 288.24

Molecular Weight (Monoisotopic): 288.0763

AlogP: 2.44

#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: 1.50

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -0.60

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