Molecule Name DB07716
DrugBank Groups Experimental
Cluster No 461
Smiles O1(C(C(O)C=CCC2(C1C=CC3(OC4(C(O)C5(OCC=CCC5(OC4(CC3(O2))))))))CO)
Download mol2, pdbqt
TPSA 300,85
Non-H Atoms 30
Non-C/H Atoms 8
Metal-Atoms 0
Electronegative Atoms 8
Stereo Centers 11
Rotatable Bonds 1
Rings Closures 5
Small Rings 4
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 24
Symmetric atoms 0
cLogS -2,702
MW 422,472
cLogP -0,8965
HBA 8
HBD 3
Ro5 violations 0
Druglikeness -1,5112
DrugScore 0,483084527562653
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 -2,2075
Caco-2 Permeability 2 0,1895
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 High FHMT
Fish Toxicity (pLC50, mg/L) 1,7472
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,0481
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity IV
Rat Acute Toxicity (LD50, mol/kg) 2,2945
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.