WOMBAT-PK

Your Reference Database for Clinical Pharmacokinetics and Drug Target Information

WOMBAT-PK 2010 contains 1260 entries (1260 unique SMILES), totaling over 9,450 clinical pharmacokinetic measurements; it further includes 2,316 physico-chemical properties; 932 toxicity endpoints, and 2,186 annotated drug-target bioactivities.

Of these 1260 entries, 887 are orally formulated drugs, 220 are injectable drugs, 50 drugs are formulated for topical administration and there are 31 active metabolites. An additional 41 compounds that are not approved drugs, but for which significant data exists, are included.

WOMBAT-PK 2010 drugs are indexed from multiple literature sources (Goodman & Gilman's; Physician Desk Reference 64th Edition, 2010; FDA Approved Drug Labels; and peer-reviewed literature)

Each drug is represented in neutral species (whenever possible).

Physico-chemical properties captured from the Hansch, Leo & Hoekman Tables (LogD7.4; LogP) and Avery's (pKa).

Integrated with WOMBAT 2010.1: Target-bioactivity data from WOMBAT and peer-reviewed literature are included as searchable fields in this database.

Over 40 drugs to be added in 2011.

Additional information about WOMBAT-PK is available [1-2].

WOMBAT-PK Searcheable Categories Nonrenal clearance (fractional)

Property	No. of Drugs
%Oral Bioavailability	886
%Excreted Unchanged in Urine	925
%Plasma Protein Binding	1054
Volume of distribution at steady-state, i.v.; VDss (L/kg)	761
Volume of distribution, apparent; Vss (L/kg)	206
Systemic Clearance, i.v.; Cl (mL/min*kg)	741
Systemic Clearance, apparent; Cl/F (mL/min*kg)	184
Nonrenal clearance (fractional)	740
Half-life, T1/2 (hrs)	1166
Terminal half-life, T1/2 (hrs)	615
Biopharmaceutical Drug Disposition Classification System (BDDCS)	913
Therapeutic blood/serum/plasma concentration (ng/mL)	201
MRTD, maximum recommended therapeutic dose (μM/kg-bw/day)	1059
LogD7.4 (measured)	569
LogPoct (measured)	552
pKa (measured)	526
Water Solubility, measured	669
Blood Brain Barrier permeability (qualitative)	552
Cardiac Toxicity (Torsades des Pointes)	342
LD50 (mammal data)	457
Phospholipidosis (qualitative)	133
Phase 1 Metabolizing Enzymes	558
Drug-Target Annotation	1186
Drug-Target Annotation (numerical)	612
Drugs annotated with Anti-Targets	311
Drugs annotated with Year first launched	975
References for Binding Data	75

Data curated with assistance from Prof. Les Benet, UCSF

References:

[1] T.I. Oprea, P. Benedetti, G. Berellini, M. Olah, K. Fejgin, S. Boyer. Rapid ADME Filters for Lead Discovery, in Molecular Interaction Fields. G. Cruciani (Ed.), Wiley-VCH, New York, 2006, pp. 249-272.

[2] M. Olah, R. Rad, L. Ostopovici, A. Bora, N. Hadaruga, D. Hadaruga, R. Moldovan, A. Fulias, M. Mracec, T.I. Oprea. WOMBAT and WOMBAT-PK: Bioactivity Databases for Lead and Drug Discovery. In Chemical Biology: From Small Molecules to Systems Biology and Drug Design, SL Schreiber, TM Kapoor, G. Wess (Eds.), Wiley-VCH, New York, 2007, pp. 760-786.