Molecule Name DB09357
DrugBank Groups Approved
Cluster No 1184
Smiles O=C(NCCCO)C(O)C(CO)(C)C
Download mol2, pdbqt
TPSA 89,79
Non-H Atoms 14
Non-C/H Atoms 5
Metal-Atoms 0
Electronegative Atoms 5
Stereo Centers 1
Rotatable Bonds 6
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 11
Symmetric atoms 1
cLogS -0,485
MW 205,253
cLogP -0,667
HBA 5
HBD 4
Ro5 violations 0
Druglikeness -18,866
DrugScore 0,489417537071305
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 Non-inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -0,4534
Caco-2 Permeability 2 0,2755
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 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) 2,6465
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -1,0179
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 1,652
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.