Molecule Name DB00122
DrugBank Groups Approved
Cluster No 12
Smiles OCCN(C)(C)C
Download mol2, pdbqt
TPSA 23,47
Non-H Atoms 7
Non-C/H Atoms 2
Metal-Atoms 0
Electronegative Atoms 2
Stereo Centers 0
Rotatable Bonds 2
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 7
Symmetric atoms 2
cLogS 0,665
MW 104,172
cLogP -1,644
HBA 2
HBD 1
Ro5 violations 0
Druglikeness -0,95156
DrugScore 0,635031566653286
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 0,0938
Caco-2 Permeability 2 1,22
Subcellular localization Lysosome
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 Non-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 Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Carcinogens
Fish Toxicity Low FHMT
Fish Toxicity (pLC50, mg/L) 2,6136
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,9951
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 1,9691
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.