Drug Toxicity Index (DTI) created by Srijan Verma

Drug Toxicity Index (DTI)

This portal allows the calculation of the Drug Toxicity Index (DTI) from basic Physicochemical (PhysChem), Pharmacodynamic (PD) and pharmacokinetic (PK) parameters for a potential drug candidate.
The main methodology and research article underlying the DTI concept & approach is "Dixit V.A. A simple model to solve complex drug toxicity problem". Toxicology Research 2019, 8, 157-171 .

The Drug Toxicity Index (DTI) is defined as the logarithmic sum of physicochemical (LogD), pharmacokinetic (PK) and pharmacodynamic (PD) contributions to toxicity scaled by absolute oral bioavailability (OBA), and molar dose (MD).
Here, Xt is potency (IC50 or MIC) at the target protein, Cmax is the maximum unbound plasma drug concentration, Xot is the binding affinity at the off-target (CYP450 isoforms, hERG channel and BSEP transporter), and log D is the ACD log D at pH = 7.4. PD and PK contributions to DTI are defined only when Xt, Cmax and Xot are greater than zero.

Input

Enter different PD (on/off target), PK (Free Cmax) and Phychem parameters in the respective boxes below and hit calculate buttons to calculate different PD, PK and/or Phychem contributions or to calculate the total DTI.

on Target IC50 (μM) [Xt]:

Free Cmax [Cmax]:

BSEP transporter (μM):

hERG channel (μM):

CYP450 isoforms (μM):

Additional off Target

Additional off target 1 (μM):

Additional off target 2 (μM):

Additional off target 3 (μM):

ACD log D at pH = 7.4:

Molar Dose (MD):

Oral Bioavailability (OBA):

Output

PD (Xt on Target) Toxicity Contribution:

PK Toxicity Contribution:

PD (Xot off Target) Toxicity Contributions:

Physicochemical (LogD) Toxicity Contribution:

Drug Toxicity Index (DTI):