Standard InChI: InChI=1S/C10H9Br3O2/c1-10(2)3-4-5(11)6(12)7(13)8(14)9(4)15-10/h14H,3H2,1-2H3
Standard InChI Key: HFUKPEFZPDENLM-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
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Associated Targets(non-human)
Bordetella bronchiseptica 483 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Candida parapsilosis 8521 Activities
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Candida albicans 78123 Activities
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Enterococcus hirae 484 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Proteus vulgaris 5823 Activities
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Human immunodeficiency virus 1 70413 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: 400.89
Molecular Weight (Monoisotopic): 397.8153
AlogP: 4.39
#Rotatable Bonds: 0
Polar Surface Area: 29.46
Molecular Species: NEUTRAL
HBA: 2
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.58
CX Basic pKa:
CX LogP: 4.56
CX LogD: 4.34
Aromatic Rings: 1
Heavy Atoms: 15
QED Weighted: 0.65
Np Likeness Score: 1.09
References
1.Kossakowski J, Ostrowska K, Struga M, Stefanska J. (2009) Synthesis of new derivatives of 2,2-dimethyl-2,3-dihydro-7-benzo[b]furanol with potential antimicrobial activity, 18 (7):[10.1007/s00044-008-9149-5]
