An Example for the Online PBPK Module Powered by Misol.kr
Chemical Properties
Find chmical properties from databases
International nonproprietary name
SMILES code
Get compound properties
Molecular weight (average) (g/mol)
Compound type
Base
Acid
Zwitter ion
Neutral
logP
n-octanol:water
logP
vegetable oil:water
logD
pH 7.4
pKa
acidic
pKa
basic
H Bond Acceptors
H Bond Donors
Polar Surface Area (Å
2
)
Physiological Values
Species
Rat
Get default physiological values
Body weight (g)
pH
plasma
, pH
extracellular water
pH
intracellular water
pH
blood cells
Blood flow (mL/min)
Q
cardiac ouput
Q
adipose
Q
bone
Q
brain
Q
intestine
Q
heart
Q
kidney
Q
liver
Q
lung
Q
muscle
Q
skin
Q
spleen
Tissue volume (mL)
V
artery
V
venous
V
adipose
V
bone
V
brain
V
intestine
V
heart
V
kidney
V
liver
V
lung
V
muscle
V
skin
V
spleen
Tissue vascular volume (mL)
Vvas
adipose
Vvas
bone
Vvas
brain
Vvas
intestine
Vvas
heart
Vvas
kidney
Vvas
liver
Vvas
lung
Vvas
muscle
Vvas
skin
Vvas
spleen
Tissue surface area (cm
2
/g tissue)
S
adipose
S
bone
S
brain
S
intestine
S
heart
S
kidney
S
liver
S
lung
S
muscle
S
skin
S
spleen
Distribution of body water, lipids, albumin, and lipoprotein for Rodgers and Rowland method
Neutral lipid (Fractional tissue volume)
NL
blood cells
NL
plasma
NL
adipose
NL
bone
NL
brain
NL
intestine
NL
heart
NL
kidney
NL
liver
NL
lung
NL
muscle
NL
skin
NL
spleen
Neutral phospholipid (Fractional tissue volume)
NP
blood cells
NP
plasma
NP
adipose
NP
bone
NP
brain
NP
intestine
NP
heart
NP
kidney
NP
liver
NP
lung
NP
muscle
NP
skin
NP
spleen
Acidic phospholipid (Tissue concentration; mg/g)
AP
blood cells
AP
adipose
AP
bone
AP
brain
AP
intestine
AP
heart
AP
kidney
AP
liver
AP
lung
AP
muscle
AP
skin
AP
spleen
Extracellular water (Fractional tissue volume)
EW
adipose
EW
bone
EW
brain
EW
intestine
EW
heart
EW
kidney
EW
liver
EW
lung
EW
muscle
EW
skin
EW
spleen
Intracellular water (Fractional tissue volume)
IW
blood cells
IW
adipose
IW
bone
IW
brain
IW
intestine
IW
heart
IW
kidney
IW
liver
IW
lung
IW
muscle
IW
skin
IW
spleen
Albumin ratio (tissue-to-plasma)
AR
adipose
AR
bone
AR
brain
AR
intestine
AR
heart
AR
kidney
AR
liver
AR
lung
AR
muscle
AR
skin
AR
spleen
Lipoprotein ratio (tissue-to-plasma)
LR
adipose
LR
bone
LR
brain
LR
intestine
LR
heart
LR
kidney
LR
liver
LR
lung
LR
muscle
LR
skin
LR
spleen
Physicochemical Properties
Permeability
P
app, PAMPA
(cm/s)
Predict Papp
Binding
f
u,p
(free fraction in plasma)
R
blood-to-plasma
(blood to plasma concentration ratio)
Tissue distribution (Kp)
Predict Kp (R&R Methods)
K
p, liver
K
p, brain
K
p, kidney
K
p, heart
K
p, lung
K
p, spleen
K
p, intestine
K
p, muscle
K
p, adipose
K
p, skin
K
p, bone
Pharmacokinetic input parameter
Total clearance (CL
total
; mL/min/kg)
Route of administration
intravenous bolus
Dose (mg/kg)
Solver settings
Numerical analysis method
4th-order Runge–Kutta methods
Start time (min)
Stop time (min)
Time interval of iterations (min)
Physiologically based pharmacokinetic model
Physiologically based pharmacokinetic model
Model J-1
Run PBPK model calculation
Model J-1: "Model 1" of
Yoo-Seong Jeong et al. (2017)
Draw time-concentration plot
Plasma
artery
Plasma
venous
Brain
Heart
Lung
Spleen
Intestine
Muscle
Adipose
Skin
Bone
Draw selected
Show the time-concentration table
References
ChEMBL
ChemSpider
PubChem
Jeong, Y.S., et al.,
Estimation of the minimum permeability coefficient in rats for perfusion-limited tissue distribution in whole-body physiologically-based pharmacokinetics.
Eur J Pharm Biopharm, 2017.
115
: p. 1-17.
Rodgers, T., D. Leahy, and M. Rowland,
Physiologically based pharmacokinetic modeling 1: predicting the tissue distribution of moderate-to-strong bases.
J Pharm Sci, 2005.
94
(6): p. 1259-76.
Rodgers, T. and M. Rowland,
Physiologically based pharmacokinetic modelling 2: predicting the tissue distribution of acids, very weak bases, neutrals and zwitterions.
J Pharm Sci, 2006.
95
(6): p. 1238-57.
Poulin, P. and F.P. Theil,
Prediction of pharmacokinetics prior to in vivo studies. II. Generic physiologically based pharmacokinetic models of drug disposition.
J Pharm Sci, 2002.
91
(5): p. 1358-70.
Poulin, P. and F.P. Theil,
Prediction of pharmacokinetics prior to in vivo studies. 1. Mechanism-based prediction of volume of distribution.
J Pharm Sci, 2002.
91
(1): p. 129-56.
Brown, R.P., et al.,
Physiological parameter values for physiologically based pharmacokinetic models.
Toxicol Ind Health, 1997.
13
(4): p. 407-84.
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