Smiles O=C(OC(C(=O)O)C(OC(=O)C=CC1(=CC(OC)=C(O)C=C1))C(=O)O)C=CC2(=CC(OC)=C(O)C=C2)
CAS number 99119-76-3
Polar Surface Area 186,12
calculated LogS -3,02
Molweight 502,427
calculated LogP 0,9736
H-Acceptors 12
H-Donors 4
Ro5 violations 2
Druglikeness -2,6911
DrugScore 0,3695359
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 0,1762
Rat Acute Toxicity 2,5564
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 0,6126
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor2 Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2 Non-inhibitor
CYP450 2C9 Substrate Non-substrate
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity2 1,8032
AMES Toxicity Non AMES toxic
CYP450 3A4 Substrate Non-substrate
CYP450 3A4 Inhibitor Non-inhibitor
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+
Structure 99119-76-3