Standard InChI: InChI=1S/C18H20ClNO4/c19-14-6-2-1-5-12(14)18-17-13(8-10-22-18)15(24-20-17)11-23-16-7-3-4-9-21-16/h1-2,5-6,16,18H,3-4,7-11H2
Standard InChI Key: PGOTUIRGMIUINB-UHFFFAOYSA-N
Associated Targets(non-human)
Blumeria graminis 462 Activities
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Puccinia recondita 281 Activities
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Phytophthora infestans 820 Activities
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Botrytis cinerea 4183 Activities
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Rhizoctonia solani 2251 Activities
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Pyricularia oryzae 1832 Activities
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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
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Properties
Molecular Weight: 349.81
Molecular Weight (Monoisotopic): 349.1081
AlogP: 4.03
#Rotatable Bonds: 4
Polar Surface Area: 53.72
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 3.57
CX LogD: 3.57
Aromatic Rings: 2
Heavy Atoms: 24
QED Weighted: 0.83
Np Likeness Score: -0.32
References
1.Kim HJ, Jang JY, Chung KH, Lee JH.. (1999) Synthesis and Fungicidal Activities of 4,5-Dihydro-7H-pyrano[3,4-c]isoxazole Derivatives., 63 (3):[PMID:27393257][10.1271/bbb.63.494]
