DrugBank database for molecular docking

Calculated LogP

Calculated LogS

Molecular weight

DrugBank database for molecular docking

Molecule Name

DrugBank Groups

contains

Cluster No

Smiles

contains

TPSA

Non-H Atoms

Non-C/H Atoms

Metal-Atoms

Electronegative Atoms

Stereo Centers

Rotatable Bonds

Rings Closures

Small Rings

Aromatic Rings

Aromatic Atoms

sp3-Atoms

Symmetric atoms

cLogS

MW

cLogP

HBA

HBD

Ro5 violations

Druglikeness

DrugScore

Mutagenic

Tumorigenic

Reproductive Effective

Irritant

Blood-Brain Barrier

Human Intestinal Absorption

Caco-2 Permeability

P-glycoprotein Substrate

P-glycoprotein Inhibitor

P-glycoprotein Inhibitor 2

Renal Organic Cation Transporter

Aqueous solubility

Caco-2 Permeability 2

Subcellular localization

CYP450 2C9 Substrate

CYP450 2D6 Substrate

CYP450 3A4 Substrate

CYP450 1A2 Inhibitor

CYP450 2C9 Inhibitor

CYP450 2D6 Inhibitor

CYP450 2C19 Inhibitor

CYP450 3A4 Inhibitor

CYP Inhibitory Promiscuity

Human Ether-a-go-go-Related Gene Inhibition

Human Ether-a-go-go-Related Gene Inhibition 2

AMES Toxicity

Carcinogens

Fish Toxicity

Fish Toxicity (pLC50, mg/L)

Tetrahymena Pyriformis Toxicity

Tetrahymena Pyriformis Toxicity (pIGC50, ug/L)

Honey Bee Toxicity

Biodegradation

Acute Oral Toxicity

Rat Acute Toxicity (LD50, mol/kg)

Carcinogenicity (Three-class)

These data are only available for scientific research purposes.