Molecule Name DB00159
DrugBank Groups Approved
Cluster No 36
Smiles O=C(O)CCCC=CCC=CCC=CCC=CCC=CCC
Download mol2, pdbqt
TPSA 37,3
Non-H Atoms 22
Non-C/H Atoms 2
Metal-Atoms 0
Electronegative Atoms 2
Stereo Centers 0
Rotatable Bonds 13
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 10
Symmetric atoms 0
cLogS -4,179
MW 302,456
cLogP 6,6191
HBA 2
HBD 1
Ro5 violations 1
Druglikeness -14,291
DrugScore 0,236278629025517
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 -3,0676
Caco-2 Permeability 2 1,3364
Subcellular localization Plasma membrane
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor 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) 2,3406
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,1648
Honey Bee Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity IV
Rat Acute Toxicity (LD50, mol/kg) 1,4499
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.