Standard InChI: InChI=1S/C22H24N2O4/c1-3-15-13-17(16-7-5-4-6-8-16)14-18(27-2)19(15)20-21(25)23-9-11-28-12-10-24(23)22(20)26/h4-8,13-14,20H,3,9-12H2,1-2H3
Standard InChI Key: HHVSGTKHVVTQKH-UHFFFAOYSA-N
Associated Targets(non-human)
Setaria faberi 210 Activities
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Lolium perenne 157 Activities
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Avena fatua 609 Activities
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Alopecurus myosuroides 149 Activities
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Triticum aestivum 1582 Activities
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Hordeum vulgare 329 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: 380.44
Molecular Weight (Monoisotopic): 380.1736
AlogP: 2.62
#Rotatable Bonds: 4
Polar Surface Area: 59.08
Molecular Species: ACID
HBA: 4
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.45
CX Basic pKa:
CX LogP: 2.85
CX LogD: 1.86
Aromatic Rings: 2
Heavy Atoms: 28
QED Weighted: 0.77
Np Likeness Score: -0.16
References
1.Muehlebach M, Cederbaum F, Cornes D, Friedmann AA, Glock J, Hall G, Indolese AF, Kloer DP, Le Goupil G, Maetzke T, Meier H, Schneider R, Stoller A, Szczepanski H, Wendeborn S, Widmer H.. (2011) Aryldiones incorporating a [1,4,5]oxadiazepane ring. Part 2: chemistry and biology of the cereal herbicide pinoxaden., 67 (12):[PMID:21656896][10.1002/ps.2204]
