Molecule Name DB09555
DrugBank Groups Approved
Cluster No 227
Smiles ClC2(=CC=C(C(C1(=NC=CC=C1))CCN(C)C)C=C2)
Download mol2, pdbqt
TPSA 16,13
Non-H Atoms 19
Non-C/H Atoms 3
Metal-Atoms 0
Electronegative Atoms 3
Stereo Centers 1
Rotatable Bonds 5
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 12
sp3-Atoms 6
Symmetric atoms 3
cLogS -2,626
MW 274,794
cLogP 3,3537
HBA 2
HBD 0
Ro5 violations 0
Druglikeness 3,5795
DrugScore 0,840838315838493
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability Caco2+
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Inhibitor
Aqueous solubility -3,1769
Caco-2 Permeability 2 1,3453
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Substrate
CYP450 3A4 Substrate Substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition 2 Inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 1,4017
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,6943
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity II
Rat Acute Toxicity (LD50, mol/kg) 3,3361
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.