Smiles OCC4(C3(C(C2(C(C1(C(C(C(C=CC(C(C)C)C)C)CC1)(C)CC2))CC3))(C)CC4))
CAS number 100992-90-3
Polar Surface Area 20,23
calculated LogS -6,217
Molweight 400,688
calculated LogP 7,1058
H-Acceptors 1
H-Donors 1
Ro5 violations 1
Druglikeness -5,573
DrugScore 0,150967
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 0,2011
Rat Acute Toxicity 1,6578
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,4511
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-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 1,6896
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 100992-90-3