Smiles O=C(OC2(C(C1(=C(C(OC)OC1OC)C3(C(C(C2)C)C3)))C(CCC=C(C)C)C))C
CAS number 99798-72-8
Polar Surface Area 53,99
calculated LogS -3,934
Molweight 406,561
calculated LogP 5,4775
H-Acceptors 5
H-Donors 0
Ro5 violations 1
Druglikeness -5,0091
DrugScore 0,1596855
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Fish Toxicity High FHMT
Fish Toxicity2 -0,119
Rat Acute Toxicity 2,5568
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,0401
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 1,0629
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 99798-72-8