Molecule Name DB09488
DrugBank Groups Approved
Cluster No 239
Smiles O=C(O)C=CC3(=NC(C(C1(=CC=C(C)C=C1))=CCN2(CCCC2))=CC=C3)
Download mol2, pdbqt
TPSA 53,43
Non-H Atoms 26
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 0
Rotatable Bonds 6
Rings Closures 3
Small Rings 3
Aromatic Rings 2
Aromatic Atoms 12
sp3-Atoms 8
Symmetric atoms 4
cLogS -3,518
MW 348,445
cLogP 1,7222
HBA 4
HBD 1
Ro5 violations 0
Druglikeness 3,8335
DrugScore 0,819988115331896
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 -2,3573
Caco-2 Permeability 2 0,4995
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-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 Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 1,2908
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,4534
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,7082
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.