Molecule Name DB08488
DrugBank Groups Experimental
Cluster No 2097
Smiles ClC=4(SC(C=CS(=O)(=O)N3(CC(=O)N(CC=1(NC=2(C=CN=CC=2(C=1))))CC3))=CC=4)
Download mol2, pdbqt
TPSA 302,28
Non-H Atoms 28
Non-C/H Atoms 10
Metal-Atoms 0
Electronegative Atoms 10
Stereo Centers 0
Rotatable Bonds 4
Rings Closures 4
Small Rings 4
Aromatic Rings 3
Aromatic Atoms 14
sp3-Atoms 5
Symmetric atoms 1
cLogS -3,576
MW 436,943
cLogP 1,9594
HBA 7
HBD 1
Ro5 violations 0
Druglikeness 5,9891
DrugScore 0,740554489402512
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 Inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -3,8724
Caco-2 Permeability 2 0,3456
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-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) 1,5896
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,5602
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,5791
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.