Molecule Name DB07853
DrugBank Groups Experimental
Cluster No 2245
Smiles N#CCC5(C=CC(=NC=3(N=C(N=C1(NNC(=C1)C2(CC2)))C4(=CC=CC=C4(N=3))))C=C5)
Download mol2, pdbqt
TPSA 299,44
Non-H Atoms 29
Non-C/H Atoms 7
Metal-Atoms 0
Electronegative Atoms 7
Stereo Centers 0
Rotatable Bonds 4
Rings Closures 5
Small Rings 5
Aromatic Rings 2
Aromatic Atoms 10
sp3-Atoms 5
Symmetric atoms 3
cLogS -5,837
MW 381,442
cLogP 1,3724
HBA 7
HBD 2
Ro5 violations 0
Druglikeness -7,1349
DrugScore 0,232280906057648
Mutagenic none
Tumorigenic low
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 Inhibitor
Renal Organic Cation Transporter Inhibitor
Aqueous solubility -2,7974
Caco-2 Permeability 2 0,6059
Subcellular localization Mitochondria
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 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 Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 1,4223
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,5593
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,6687
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.