Standard InChI: InChI=1S/C8H7NO3/c10-8-5-12-7-4-2-1-3-6(7)9(8)11/h1-4,11H,5H2
Standard InChI Key: PTSQWRVYIPQDJA-UHFFFAOYSA-N
Associated Targets(non-human)
Oryza sativa 2923 Activities
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Echinochloa crus-galli 3685 Activities
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Rhopalosiphum padi 121 Activities
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Staphylococcus aureus 210822 Activities
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Candida albicans 78123 Activities
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Escherichia coli 133304 Activities
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Molecule Features
Natural Product: Yes
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: 165.15
Molecular Weight (Monoisotopic): 165.0426
AlogP: 0.80
#Rotatable Bonds: 0
Polar Surface Area: 49.77
Molecular Species: NEUTRAL
HBA: 3
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.25
CX Basic pKa:
CX LogP: 0.39
CX LogD: 0.34
Aromatic Rings: 1
Heavy Atoms: 12
QED Weighted: 0.58
Np Likeness Score: -0.19
References
1.Macías FA, Chinchilla N, Varela RM, Molinillo JM, Marín D, De Siqueira JM.. (2008) Modified benzoxazinones in the system Oryza sativa-Echinochloa crus-galli: an approach to the development of biorational herbicide models., 56 (21):[PMID:18922010][10.1021/jf802735m]
2.Bravo HR, Copaja SV, Argandoña VH.. (2004) Chemical basis for the antifeedant activity of natural hydroxamic acids and related compounds., 52 (9):[PMID:15113164][10.1021/jf030766t]
3.Macías FA, Chinchilla N, Varela RM, Molinillo JM, Marín D, de Siqueira JM.. (2009) Aromatic-ring-functionalised benzoxazinones in the system Oryza sativa-Echinochloa crus-galli as biorational herbicide models., 65 (10):[PMID:19551813][10.1002/ps.1799]
4.de Bruijn WJC, Hageman JA, Araya-Cloutier C, Gruppen H, Vincken JP.. (2018) QSAR of 1,4-benzoxazin-3-one antimicrobials and their drug design perspectives., 26 (23-24):[PMID:30471830][10.1016/j.bmc.2018.11.016]
