Molecule Name DB07847
DrugBank Groups Experimental
Cluster No 1852
Smiles ClC4(=CC=3(C(=CC(S(=O)(=O)NC2(C(=O)N(C(C(=O)N1(CCOCC1))C)CC2))=CC=3)C=C4))
Download mol2, pdbqt
TPSA 322,24
Non-H Atoms 31
Non-C/H Atoms 10
Metal-Atoms 0
Electronegative Atoms 10
Stereo Centers 2
Rotatable Bonds 4
Rings Closures 4
Small Rings 4
Aromatic Rings 2
Aromatic Atoms 10
sp3-Atoms 11
Symmetric atoms 3
cLogS -3,26
MW 465,957
cLogP 1,8568
HBA 8
HBD 1
Ro5 violations 0
Druglikeness 6,9345
DrugScore 0,434966913084097
Mutagenic none
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 Inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -3,8412
Caco-2 Permeability 2 0,5758
Subcellular localization Lysosome
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 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) 1,5378
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,505
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,4877
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.