Molecule Name DB07905
DrugBank Groups Experimental
Cluster No 2279
Smiles O=C1(OC(CC=CC(=O)C(O)C(CC3(C(C=2(C1=C(O)C=C(OC)C=2))O3))O)C)
Download mol2, pdbqt
TPSA 279,5
Non-H Atoms 27
Non-C/H Atoms 8
Metal-Atoms 0
Electronegative Atoms 8
Stereo Centers 5
Rotatable Bonds 1
Rings Closures 3
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 15
Symmetric atoms 0
cLogS -2,526
MW 378,376
cLogP 0,8206
HBA 8
HBD 3
Ro5 violations 0
Druglikeness -0,10073
DrugScore 0,305814305350664
Mutagenic low
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 -2,9829
Caco-2 Permeability 2 0,0148
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 AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 0,7153
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,8633
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,5989
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.