Molecule Name PE000018
Refractivity 82
SMILES format OC1=CC=C(C=C1)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2
Resonant Structures 133
TPSA 94
ASA hydrophobic 257
ASA polar 177
Accessible Surface Area 434
LogS -4
MW 271
cLogP 2
H-Acceptors 5
H-Donors 4
Ro5 violations 0
DrugScore 0
Druglikeness -6
Irritant none
Mutagenic none
Reproductive Effective none
Tumorigenic none
Fish Toxicity High FHMT
Fish Toxicity 2 0.7199
Rat Acute Toxicity 3
Acute Oral Toxicity II
Caco-2 Permeability Caco2-
Caco-2 Permeability 2 1
P-glycoprotein Substrate Non-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 1
AMES Toxicity Non AMES toxic
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 3A4 Substrate Non-substrate
CYP450 2C19 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 1A2 Inhibitor Inhibitor
CYP450 2D6 Substrate Non-substrate
Biodegradation Not ready biodegradable
Carcinogens Non-carcinogens
Blood-Brain Barrier BBB+
CYP Inhibitory Promiscuity High 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.