Molecule Name PE000009
Refractivity 116
SMILES format OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Resonant Structures 200
TPSA 193
ASA hydrophobic 281
ASA polar 277
Accessible Surface Area 558
LogS -3
MW 449
cLogP 0
H-Acceptors 11
H-Donors 8
Ro5 violations 2
DrugScore 0
Druglikeness -9
Irritant none
Mutagenic none
Reproductive Effective none
Tumorigenic none
Fish Toxicity High FHMT
Fish Toxicity 2 1.1989
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 Non-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 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.