Molecule Name DB11561
DrugBank Groups Experimental
Cluster No 2824
Smiles N=1(C=3(C(C(N)=C2(C=1C=CC=C2))=CC=CC=3))
Download mol2, pdbqt
TPSA 149,74
Non-H Atoms 15
Non-C/H Atoms 2
Metal-Atoms 0
Electronegative Atoms 2
Stereo Centers 0
Rotatable Bonds 0
Rings Closures 3
Small Rings 3
Aromatic Rings 3
Aromatic Atoms 14
sp3-Atoms 1
Symmetric atoms 6
cLogS -3,899
MW 194,236
cLogP 2,6152
HBA 2
HBD 1
Ro5 violations 0
Druglikeness -1,9084
DrugScore 0,168268585437525
Mutagenic high
Tumorigenic high
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability Caco2+
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -3,9505
Caco-2 Permeability 2 1,3804
Subcellular localization Lysosome
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition 2 Non-inhibitor
AMES Toxicity AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity Low FHMT
Fish Toxicity (pLC50, mg/L) 1,9307
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,2382
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity I
Rat Acute Toxicity (LD50, mol/kg) 2,5202
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.