Smiles O=C(OC1(C45(C(C2(CCC3(C(C2(C1))(CCCC3(CC)C)C))(C))CC(O)C(C4C(O)C5)C(=O)C)))C
CAS number 99617-45-5
Polar Surface Area 83,83
calculated LogS -5,667
Molweight 474,679
calculated LogP 4,465
H-Acceptors 5
H-Donors 2
Ro5 violations 0
Druglikeness -0,80424
DrugScore 0,1688856
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 0,8791
Rat Acute Toxicity 2,8352
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,7049
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 1,5148
AMES Toxicity Non AMES toxic
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor 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 99617-45-5