Molecule Name DB07817
DrugBank Groups Experimental
Cluster No 2220
Smiles S(=O)(=O)(N2(CCN(C1(=NC=CC=C1))CC2))C4(=CC(NC(=O)NC=3(SC=CN=3))=CC=C4)
Download mol2, pdbqt
TPSA 317,63
Non-H Atoms 30
Non-C/H Atoms 11
Metal-Atoms 0
Electronegative Atoms 11
Stereo Centers 0
Rotatable Bonds 4
Rings Closures 4
Small Rings 4
Aromatic Rings 3
Aromatic Atoms 17
sp3-Atoms 5
Symmetric atoms 3
cLogS -3,66
MW 444,539
cLogP 2,4242
HBA 9
HBD 2
Ro5 violations 0
Druglikeness 2,46
DrugScore 0,248238133314014
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant high
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 Non-inhibitor
Aqueous solubility -3,6293
Caco-2 Permeability 2 0,169
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 Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor 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 Inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 1,6727
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,5282
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,3806
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.