Molecule Name PE000907
Refractivity 70
SMILES format [H][C@@]1(O)C2=CC=C(O)C=C2OC[C@]1([H])C1=CC=C(O)C=C1
Resonant Structures 1
TPSA 70
ASA hydrophobic 286
ASA polar 117
Accessible Surface Area 403
LogS -2
MW 258
cLogP 3
H-Acceptors 4
H-Donors 3
Ro5 violations 0
DrugScore 0
Druglikeness -1
Irritant none
Mutagenic none
Reproductive Effective high
Tumorigenic none
Fish Toxicity High FHMT
Fish Toxicity 2 0.7624
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.