Smiles OC4(CC3(C(C2(C(C1(C(C(C(CCC(C(=C)C)C)C)CC1)(C)CC2))=CC3))(C)CC4))
CAS number 95043-18-8
Polar Surface Area 20,23
calculated LogS -6,302
Molweight 398,672
calculated LogP 7,6034
H-Acceptors 1
H-Donors 1
Ro5 violations 1
Druglikeness -15,458
DrugScore 0,1149149
Mutagenic none
Tumorigenic low
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 -0,3281
Rat Acute Toxicity 2,7865
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,5443
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 1,0404
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 95043-18-8