Molecule Name DB07910
DrugBank Groups Experimental
Cluster No 1433
Smiles OC(O)C(N)CC1(=CC=CC=C1)
Download mol2, pdbqt
TPSA 133,24
Non-H Atoms 12
Non-C/H Atoms 3
Metal-Atoms 0
Electronegative Atoms 3
Stereo Centers 1
Rotatable Bonds 3
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 6
Symmetric atoms 3
cLogS -1,373
MW 167,207
cLogP -0,1805
HBA 3
HBD 3
Ro5 violations 0
Druglikeness -1,1998
DrugScore 0,600594033909761
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 -0,9942
Caco-2 Permeability 2 0,445
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 High FHMT
Fish Toxicity (pLC50, mg/L) 2,9313
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,7152
Honey Bee Toxicity Low HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,1276
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.