Molecule Name DB13185
DrugBank Groups Experimental
Cluster No 517
Smiles O=C5(C(O)=C4(C(C3(C(C2(C(C(OC(=O)CCC1(CCCC1))CC2)(C)CC3))CC4))CC5))
Download mol2, pdbqt
TPSA 311,08
Non-H Atoms 30
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 6
Rotatable Bonds 5
Rings Closures 5
Small Rings 5
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 24
Symmetric atoms 2
cLogS -5,821
MW 414,584
cLogP 5,0604
HBA 4
HBD 1
Ro5 violations 1
Druglikeness -2,3873
DrugScore 0,136819291734026
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability Caco2+
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Inhibitor 2 Inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -4,7001
Caco-2 Permeability 2 0,5779
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate 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) 0,0657
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 1,1991
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity IV
Rat Acute Toxicity (LD50, mol/kg) 1,8862
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.