Molecular Properties and ADME Predictions for Drug Discovery

28/07/24, 22.23 pkCSM

https://biosig.lab.uq.edu.au/pkcsm/prediction_single/adme_1722179949.5 1/3

Molecule Depiction

SMILES SMILES

Property Model Name

Predicted

Value Unit

Absorption

Absorption Water solubility -4.048 Numeric (log mol/L)

Absorption

Absorption Caco2 permeability 0.258 Numeric (log Papp in 10 cm/s)

Absorption

Absorption Intestinal absorption (human)

87.577 Numeric (% Absorbed)

Absorption

Absorption Skin Permeability -2.755 Numeric (log Kp)

Absorption

Absorption P-glycoprotein substrate Yes Categorical (Yes/No)

Absorption

Absorption P-glycoprotein I inhibitor Yes Categorical (Yes/No)

Absorption

Absorption P-glycoprotein II inhibitor Yes Categorical (Yes/No) News!

News! 🚀 Introducing the latest updates to our Pharmacokinetics and Toxicity predictors, 🚀 Introducing the latest updates to our Pharmacokinetics and Toxicity predictors, Deep-PK, now available!Deep-PK, now available!

Pharmacokinetic Properties

-6

pkCSM

pkCSM

^{Predict Predict}

Theory

Theory Help Help Contact Contact Acknowledgements Acknowledgements Related Resources Related Resources License (non-academic) License (non-academic)

28/07/24, 22.23 pkCSM

https://biosig.lab.uq.edu.au/pkcsm/prediction_single/adme_1722179949.5 2/3

Molecule properties:

Descriptor Value

Molecular Weight 368.385

LogP 3.3699

#Rotatable Bonds 8

#Acceptors 6

#Donors 2

Surface Area 156.532

Property Model Name

Predicted

Value Unit

Distribution

Distribution VDss (human) -0.117 Numeric (log L/kg)

Distribution

Distribution Fraction unbound (human) 0.038 Numeric (Fu)

Distribution

Distribution BBB permeability -0.511 Numeric (log BB)

Distribution

Distribution CNS permeability -3.07 Numeric (log PS)

Metabolism

Metabolism CYP2D6 substrate No Categorical (Yes/No)

Metabolism

Metabolism CYP3A4 substrate Yes Categorical (Yes/No)

Metabolism

Metabolism CYP1A2 inhibitior Yes Categorical (Yes/No)

Metabolism

Metabolism CYP2C19 inhibitior Yes Categorical (Yes/No)

Metabolism

Metabolism CYP2C9 inhibitior Yes Categorical (Yes/No)

Metabolism

Metabolism CYP2D6 inhibitior Yes Categorical (Yes/No)

Metabolism

Metabolism CYP3A4 inhibitior Yes Categorical (Yes/No)

Excretion

Excretion Total Clearance 0.06 Numeric (log ml/min/kg)

Excretion

Excretion Renal OCT2 substrate No Categorical (Yes/No)

Toxicity

Toxicity AMES toxicity No Categorical (Yes/No)

Toxicity

Toxicity Max. tolerated dose (human)

-0.047 Numeric (log mg/kg/day)

Toxicity

Toxicity hERG I inhibitor No Categorical (Yes/No)

Toxicity

Toxicity hERG II inhibitor No Categorical (Yes/No)

pkCSM

pkCSM

^{Predict Predict}

Theory

Theory Help Help Contact Contact Acknowledgements Acknowledgements Related Resources Related Resources License (non-academic) License (non-academic)

28/07/24, 22.23 pkCSM

https://biosig.lab.uq.edu.au/pkcsm/prediction_single/adme_1722179949.5 3/3

Run another prediction

Run another prediction BackBack Property Model Name

Predicted

Value Unit

Toxicity

Toxicity Oral Rat Acute Toxicity (LD50)

2.169 Numeric (mol/kg)

Toxicity

Toxicity Oral Rat Chronic Toxicity (LOAEL)

1.831 Numeric (log mg/kg_bw/day)

Toxicity

Toxicity Hepatotoxicity No Categorical (Yes/No)

Toxicity

Toxicity Skin Sensitisation No Categorical (Yes/No)

Toxicity

Toxicity T.Pyriformis toxicity 0.383 Numeric (log ug/L)

Toxicity

Toxicity Minnow toxicity -1.109 Numeric (log mM)

Best viewed using Chrome on 1280x1024 resolution and above

pkCSM

pkCSM

^{Predict Predict}

Theory

Theory Help Help Contact Contact Acknowledgements Acknowledgements Related Resources Related Resources License (non-academic) License (non-academic)