Ligand id: 6464

Name: doxycycline

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 2
Topological polar surface area 181.62
Molecular weight 444.15
XLogP 0.43
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Brandt KD, Mazzuca SA, Katz BP, Lane KA, Buckwalter KA, Yocum DE, Wolfe F, Schnitzer TJ, Moreland LW, Manzi S et al.. (2005)
Effects of doxycycline on progression of osteoarthritis: results of a randomized, placebo-controlled, double-blind trial.
Arthritis Rheum., 52 (7): 2015-25. [PMID:15986343]
2. GarcĂ­a RA, Pantazatos DP, Gessner CR, Go KV, Woods Jr VL, Villarreal FJ. (2005)
Molecular interactions between matrilysin and the matrix metalloproteinase inhibitor doxycycline investigated by deuterium exchange mass spectrometry.
Mol. Pharmacol., 67 (4): 1128-36. [PMID:15665254]
3. Sepper R, Konttinen YT, Ding Y, Takagi M, Sorsa T. (1995)
Human neutrophil collagenase (MMP-8), identified in bronchiectasis BAL fluid, correlates with severity of disease.
Chest, 107 (6): 1641-7. [PMID:7781360]
4. Tan KR, Magill AJ, Parise ME, Arguin PM, Centers for Disease Control and Prevention. (2011)
Doxycycline for malaria chemoprophylaxis and treatment: report from the CDC expert meeting on malaria chemoprophylaxis.
Am. J. Trop. Med. Hyg., 84 (4): 517-31. [PMID:21460003]