Molecule Name DB07835
DrugBank Groups Experimental
Cluster No 2233
Smiles O=C(NC1(CC1))C4(=CC(C3(=CC=C(C(=O)NCC2(CC2))C=C3))=C(C)C=C4)
Download mol2, pdbqt
TPSA 270,5
Non-H Atoms 26
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 0
Rotatable Bonds 6
Rings Closures 4
Small Rings 4
Aromatic Rings 2
Aromatic Atoms 12
sp3-Atoms 8
Symmetric atoms 4
cLogS -5,636
MW 348,445
cLogP 3,7944
HBA 4
HBD 2
Ro5 violations 0
Druglikeness 4,018
DrugScore 0,549050789443281
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 -3,3335
Caco-2 Permeability 2 1,6332
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-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) 1,7707
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,3353
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,332
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.