Molecule Name DB00219
DrugBank Groups Approved
Cluster No 85
Smiles O=C(OCCN(CC)(CC)C)C(O)(C1(=CC=CC=C1))C2(CCCCC2)
Download mol2, pdbqt
TPSA 49,77
Non-H Atoms 25
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 1
Rotatable Bonds 9
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 17
Symmetric atoms 6
cLogS -2,672
MW 348,505
cLogP 1,9556
HBA 4
HBD 1
Ro5 violations 0
Druglikeness 8,4984
DrugScore 0,521132553054067
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 Inhibitor
Renal Organic Cation Transporter Inhibitor
Aqueous solubility -3,1493
Caco-2 Permeability 2 1,1505
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 Inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor 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) 1,6269
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 1,0051
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,8141
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.