Smiles OC34(C(C2(C(C1(C(C(C(C=CC(C(C)C)C)C)CC1)(C)CC2))=CC3O))(CCC(C4)O)C)
CAS number 100761-25-9
Polar Surface Area 60,69
calculated LogS -5,322
Molweight 430,67
calculated LogP 5,4731
H-Acceptors 3
H-Donors 3
Ro5 violations 1
Druglikeness -0,28461
DrugScore 0,2979056
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 0,965
Rat Acute Toxicity 3,4512
Acute Oral Toxicity I
Caco-2 Permeability Caco2+
Caco-2 Permeability2 0,8919
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-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 0,956
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 Non-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 100761-25-9