Molecule Name DB08221
DrugBank Groups Experimental
Cluster No 1653
Smiles FC(F)(F)C4(=CC(C(=O)NC3(=CC(NC1(=NC=CC=C1C2(=NC=NC=C2)))=C(C)C=C3))=CC=C4)
Download mol2, pdbqt
TPSA 331,21
Non-H Atoms 33
Non-C/H Atoms 9
Metal-Atoms 0
Electronegative Atoms 9
Stereo Centers 0
Rotatable Bonds 6
Rings Closures 4
Small Rings 4
Aromatic Rings 4
Aromatic Atoms 24
sp3-Atoms 2
Symmetric atoms 2
cLogS -6,332
MW 449,435
cLogP 5,0672
HBA 6
HBD 2
Ro5 violations 1
Druglikeness -6,5219
DrugScore 0,184855187411844
Mutagenic none
Tumorigenic none
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 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -3,2178
Caco-2 Permeability 2 1,2011
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 Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity Low FHMT
Fish Toxicity (pLC50, mg/L) 1,8955
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,8714
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity II
Rat Acute Toxicity (LD50, mol/kg) 2,7587
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.