Smiles O=C1(C(=C(OC(=C1C)C2(C(=C(C(=O)C(=C2)C)C)C(=CC(C(=O)CC)C)C)(C))OC)C)
CAS number 99148-25-1
Polar Surface Area 69,67
calculated LogS -5,113
Molweight 412,524
calculated LogP 5,3406
H-Acceptors 5
H-Donors 0
Ro5 violations 1
Druglikeness -0,24362
DrugScore 0,3262809
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 -0,9386
Rat Acute Toxicity 2,7232
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 0,9382
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Inhibitor2 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 1,3806
AMES Toxicity Non AMES toxic
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor 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 High CYP Inhibitory Promiscuity
Honey Bee Toxicity High HBT
Renal Organic Cation Transporter Non-inhibitor
Carcinogenicity (Three-class) Non-required
Human Intestinal Absorption HIA+
Structure 99148-25-1