Smiles OC1(C(O)CC(C)(C)C(C1C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2(C(CC(O)C(C2C)O)(C)C))C)C)C)C)
CAS number 98502-74-0
Polar Surface Area 80,92
calculated LogS -6,338
Molweight 604,912
calculated LogP 10,332
H-Acceptors 4
H-Donors 4
Ro5 violations 2
Druglikeness 0,94183
DrugScore 0,1592718
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,4556
Rat Acute Toxicity 2,217
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 0,7121
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 0,6353
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 98502-74-0