Smiles O=C1(C(=C(OC(=C1C)C2(C=C(C3(C(C2C(=CC(C(=O)CC)C)C)(O3)C))C)(C))OC)C)
CAS number 99165-16-9
Polar Surface Area 65,13
calculated LogS -5,393
Molweight 414,54
calculated LogP 4,8615
H-Acceptors 5
H-Donors 0
Ro5 violations 0
Druglikeness 0,1625
DrugScore 0,2159272
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Fish Toxicity High FHMT
Fish Toxicity2 -0,6814
Rat Acute Toxicity 3,0036
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,0434
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor 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 1,2197
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 99165-16-9