Standard InChI: InChI=1S/C13H12ClNO3/c14-10-4-2-1-3-8(10)13-12-9(5-6-17-13)11(7-16)18-15-12/h1-4,13,16H,5-7H2
Standard InChI Key: BSYRSHQMQUUCMA-UHFFFAOYSA-N
Associated Targets(non-human)
Blumeria graminis 462 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Puccinia recondita 281 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Phytophthora infestans 820 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Botrytis cinerea 4183 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Rhizoctonia solani 2251 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Pyricularia oryzae 1832 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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
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: 265.70
Molecular Weight (Monoisotopic): 265.0506
AlogP: 2.48
#Rotatable Bonds: 2
Polar Surface Area: 55.49
Molecular Species: NEUTRAL
HBA: 4
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.35
CX Basic pKa:
CX LogP: 2.03
CX LogD: 2.03
Aromatic Rings: 2
Heavy Atoms: 18
QED Weighted: 0.91
Np Likeness Score: -0.21
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]
