Molecule Name DB00123
DrugBank Groups Approved
Cluster No 13
Smiles O=C(O)C(N)CCCCN
Download mol2, pdbqt
TPSA 89,34
Non-H Atoms 10
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 1
Rotatable Bonds 5
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 8
Symmetric atoms 0
cLogS -0,785
MW 146,189
cLogP -4,6792
HBA 4
HBD 3
Ro5 violations 0
Druglikeness -18,213
DrugScore 0,492840235102126
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 -0,8567
Caco-2 Permeability 2 0,5261
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 AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity Low FHMT
Fish Toxicity (pLC50, mg/L) 3,3127
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,981
Honey Bee Toxicity Low HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity IV
Rat Acute Toxicity (LD50, mol/kg) 1,319
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.