Molecule Name PE000234
Refractivity 142
SMILES format COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C=C2O
Resonant Structures 200
TPSA 234
ASA hydrophobic 458
ASA polar 285
Accessible Surface Area 743
LogS -3
MW 609
cLogP -1
H-Acceptors 15
H-Donors 8
Ro5 violations 3
DrugScore 1
Druglikeness 1
Irritant none
Mutagenic none
Reproductive Effective none
Tumorigenic none
Fish Toxicity High FHMT
Fish Toxicity 2 1.0351
Rat Acute Toxicity 2
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability 2 -1
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition 2 Non-inhibitor
CYP450 2C9 Substrate Non-substrate
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity 2 0
AMES Toxicity Non AMES toxic
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 3A4 Substrate Substrate
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2D6 Substrate Non-substrate
Biodegradation Not ready biodegradable
Carcinogens Non-carcinogens
Blood-Brain Barrier BBB-
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity High HBT
Renal Organic Cation Transporter Non-inhibitor
Carcinogenicity (Three-class) Non-required
Human Intestinal Absorption HIA+
These data are only available for scientific research purposes.