Molecule Name DB00187
DrugBank Groups Approved
Cluster No 58
Smiles O=C(OC)CCC1(=CC=C(OCC(O)CNC(C)C)C=C1)
Download mol2, pdbqt
TPSA 67,79
Non-H Atoms 21
Non-C/H Atoms 5
Metal-Atoms 0
Electronegative Atoms 5
Stereo Centers 1
Rotatable Bonds 10
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 13
Symmetric atoms 3
cLogS -2,344
MW 295,378
cLogP 1,5866
HBA 5
HBD 2
Ro5 violations 0
Druglikeness -2,0404
DrugScore 0,509655653672052
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 -2,6231
Caco-2 Permeability 2 0,5235
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate 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) 1,8306
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,051
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 1,9194
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.