Standard InChI: InChI=1S/C26H22O4/c1-17-7-3-5-9-19(17)11-13-23(27)21-15-22(26(30)16-25(21)29)24(28)14-12-20-10-6-4-8-18(20)2/h3-16,29-30H,1-2H3/b13-11+,14-12+
Standard InChI Key: LQAGXSBTUJDLHB-PHEQNACWSA-N
Associated Targets(non-human)
Rhizopus arrhizus 810 Activities
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Aspergillus niger 16508 Activities
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Candida albicans 78123 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 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: 398.46
Molecular Weight (Monoisotopic): 398.1518
AlogP: 5.51
#Rotatable Bonds: 6
Polar Surface Area: 74.60
Molecular Species: ACID
HBA: 4
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 5.36
CX Basic pKa:
CX LogP: 7.53
CX LogD: 4.92
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.42
Np Likeness Score: 0.09
References
1.Husain A, Ahmad A, Mkhalid IAI, Mishra R, Rashid M. (2013) Synthesis and antimicrobial activity of bischalcone derivatives, 22 (4):[10.1007/s00044-012-0137-4]
