Version: 1.0

Welcome to Digital Drug Property Database (DDPD)

A comprehensive open resource for providing manually curated and standardized digital properties of drugs to support drug-likeness evaluation and drug discovery.

To function as an effective drug, quantitative principles (e.g Lipinsiki’s Rule of Five) of molecular properties including the physicochemical and pharmacokinetics properties have to be obeyed so that the molecules can reach the drug target in sufficient concentration for enough time. Drug-likeness, a vital evaluation for compounds selection in early phase of drug discovery, is typically modeled by physicochemical and pharmacokinetic properties. Here, we establish The Digital Drug Property Database (DDPD), a structured digital database providing manually assembled and standardized drug property data of approved drugs. The overall aim is to provide high quality comprehensive resource of drug-likeness related properties including experimental physicochemical properties, pharmacokinetic/toxicokinetic properties and maximum dosages of approved drugs. Curated from literature and databases including DRUGBANK, T3DB, ATSDR and PDR, the assembled digital drug-likeness related drug property data is believed to be a useful resource for driving drug-likeness evaluation and prediction potentially with state-of-the-art Machine Learning based multivariate technologies and is hoped to become a hub for in silico modeling of drug-likeness to support drug discovery.

[05/01/2021] DDPD version 1.0 is fully ready for service.

Li Q, Ma SY, Zhang XL, Zhai ZY, Zhou L, Tao HD, Wang YC, Pan JB*. DDPD 1.0: a manually curated and standardized database of digital properties of approved drugs for drug-likeness evaluation and drug development. Database (Oxford). 2022 Feb 9; 2022: baab083.
DOI: 10.1093/database/baab083.
PMID: 35139189.

Direct usage:

> Search property values by drug name, structure or "SMILES" string.

> Search drugs with self-defined property values.

> Compare property values user inputs with those of approved drugs.

> Perform property concentration analysis on drug set.

Further usage:

> Drug-likeness evaluation

> Development of Drug-likeness Rules

> Drug property prediction with machine learning methods

> Pharmacokinetic/Toxicokinetic/Dosage analysis of a drug set

> Drug screening and drug design

Database Statistics

> Total approved drugs: 2,250

> Total drug properties: 32

> Total non-redundant drug-property pairs: 18,011

> Total drug property values: 30,212

Experimental Physicochemical Property
Property # Drugs # Values
Melting Points 1,308 1,312
Log P 1,232 1,232
Water Solubility 765 772
pKa 466 495
Boiling Point 389 392
Log S 162 162
Caco-2 Permeability 78 78
Total 4,400 4,443
Maximum Dosage
Property # Drugs # Values
Max Dose for Children 569 1,848
Max Dose for Adults 925 1,708
Max Dose for Adolescents 601 1,441
Max Dose for Geriatric 728 1,444
Max Dose for Infants 265 635
Max Dose for Elderly 225 352
Max Dose for Neonates 151 325
Total 3,464 7,753
Pharmacokinetic/Toxicokinetic Property
Property # Drugs # Values
Half-life 1,697 3,485
Clearance 1,147 2,298
Volume of Distribution 1,185 2,048
Eliminate Route 964 1,932
Toxicity LD50 780 1,765
Protein Binding 1,180 1,553
T Max 808 1,346
Bioavailability 644 961
Metabolic 292 401
Absorption 362 398
AUC 246 372
C Max 591 1,083
Tss 90 98
Toxicity MRLs 33 83
Toxicity TDLo 44 71
Toxicity Lethal Dose 40 65
Toxicity LDLo 21 29
Css 23 28
Total 10,147 18,016

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