Molecule Name DB00161
DrugBank Groups Approved
Cluster No 34
Smiles O=C(O)C(N)C(C)C
Download mol2, pdbqt
TPSA 63,32
Non-H Atoms 8
Non-C/H Atoms 3
Metal-Atoms 0
Electronegative Atoms 3
Stereo Centers 1
Rotatable Bonds 2
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 6
Symmetric atoms 1
cLogS -0,836
MW 117,147
cLogP -2,3184
HBA 3
HBD 2
Ro5 violations 0
Druglikeness -15,719
DrugScore 0,493526606898557
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 0,4659
Caco-2 Permeability 2 0,4722
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 Non-carcinogens
Fish Toxicity Low FHMT
Fish Toxicity (pLC50, mg/L) 3,193
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -1,1621
Honey Bee Toxicity Low HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 1,4765
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.