Smiles O=C1(C(=C(OC(=C1C)CCCCC)C(C(=O)C(C=2(OC(=C(C)C(C=2C)=O)CC))C)C)C)
CAS number 100082-10-8
Polar Surface Area 69,67
calculated LogS -5,39
Molweight 428,567
calculated LogP 5,768
H-Acceptors 5
H-Donors 0
Ro5 violations 1
Druglikeness -8,462
DrugScore 0,1573536
Mutagenic none
Tumorigenic none
Reproductive Effective low
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 0,2503
Rat Acute Toxicity 2,2553
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,3607
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 1,0899
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 100082-10-8