Molecule Name DB07908
DrugBank Groups Experimental
Cluster No 2281
Smiles O=C2(OC1(=C(C=CC(=C1)O)C(=C2CCO)C))
Download mol2, pdbqt
TPSA 162,91
Non-H Atoms 16
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 0
Rotatable Bonds 2
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 6
Symmetric atoms 0
cLogS -1,69
MW 220,223
cLogP 1,1978
HBA 4
HBD 2
Ro5 violations 0
Druglikeness -1,6472
DrugScore 0,332873959940651
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 -3,0936
Caco-2 Permeability 2 0,7283
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) 0,9269
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,4952
Honey Bee Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,3846
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.