Molecule Name DB13169
DrugBank Groups Experimental
Cluster No 16
Smiles O=C4(C=C3(C(C2(C(C1(C(C(O)CC1)(C)CC2))CC3))CC4))
Download mol2, pdbqt
TPSA 203,56
Non-H Atoms 20
Non-C/H Atoms 2
Metal-Atoms 0
Electronegative Atoms 2
Stereo Centers 6
Rotatable Bonds 0
Rings Closures 4
Small Rings 4
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 16
Symmetric atoms 0
cLogS -3,884
MW 274,402
cLogP 3,1647
HBA 2
HBD 1
Ro5 violations 0
Druglikeness 1,3824
DrugScore 0,42687172197189
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 Non-inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -4,3858
Caco-2 Permeability 2 1,8536
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 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) 0,5111
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,6377
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 1,6594
Carcinogenicity (Three-class) Warning
These data are only available for scientific research purposes.