Molecule Name DB07855
DrugBank Groups Experimental
Cluster No 2247
Smiles N4(=C(C2(=CC=C(C(N)C1(=CC=CC=C1))C=C2))C=3(N=CNC=3N=C4))
Download mol2, pdbqt
TPSA 234,25
Non-H Atoms 23
Non-C/H Atoms 5
Metal-Atoms 0
Electronegative Atoms 5
Stereo Centers 1
Rotatable Bonds 3
Rings Closures 4
Small Rings 4
Aromatic Rings 4
Aromatic Atoms 21
sp3-Atoms 2
Symmetric atoms 4
cLogS -4,666
MW 301,352
cLogP 2,4498
HBA 5
HBD 2
Ro5 violations 0
Druglikeness 0,065916
DrugScore 0,553907004869768
Mutagenic none
Tumorigenic none
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 -2,4565
Caco-2 Permeability 2 0,4309
Subcellular localization Nucleus
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 High FHMT
Fish Toxicity (pLC50, mg/L) 1,6534
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,4865
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 1,9869
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.