Molecule Name PE000678
Refractivity 123
SMILES format C\C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C([C@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1)C(O)=O
Resonant Structures 21
TPSA 213
ASA hydrophobic 417
ASA polar 305
Accessible Surface Area 722
LogS -2
MW 526
cLogP -1
H-Acceptors 13
H-Donors 7
Ro5 violations 3
DrugScore 0
Druglikeness -5
Irritant none
Mutagenic none
Reproductive Effective none
Tumorigenic none
Fish Toxicity High FHMT
Fish Toxicity 2 1.1764
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 Inhibitor
CYP450 2C9 Substrate Non-substrate
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity 2 1
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 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.