Smiles O=C3(C(=C(C(=O)OC)C)CC1(C(C(OC(=O)C)CC2(C1(O2)C))(CCCC(=C3)C)C))
CAS number 868526-16-3
Polar Surface Area 82,2
calculated LogS -3,597
Molweight 404,501
calculated LogP 4,2286
H-Acceptors 6
H-Donors 0
Ro5 violations 0
Druglikeness -6,2482
DrugScore 0,2005811
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Fish Toxicity High FHMT
Fish Toxicity2 0,2867
Rat Acute Toxicity 2,4091
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,2886
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 1,0827
AMES Toxicity Non AMES toxic
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-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 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 868526-16-3