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MECOPROP-P ID: ALA2287189
Max Phase: Preclinical
Molecular Formula: C10H11ClO3
Molecular Weight: 214.65
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O
Standard InChI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1
Standard InChI Key: WNTGYJSOUMFZEP-ZETCQYMHSA-N
Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 214.65Molecular Weight (Monoisotopic): 214.0397AlogP: 2.50#Rotatable Bonds: 3Polar Surface Area: 46.53Molecular Species: ACIDHBA: 2HBD: 1#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.47CX Basic pKa: CX LogP: 2.98CX LogD: -0.41Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.84Np Likeness Score: -1.12
References 1. MABUCHI T, MIURA Y, OHTSUKA T. (2002) Herbicidal Activity and Characteristics of Pyraflufen-ethyl for Controlling Broad-leaved Weeds in Cereals, 27 (1): [10.1584/jpestics.27.39 ]
