Smiles O6(C(OC1(C(OC(C1O)CO)OC(C(C)C)CCC(C5(C4(C(C3(O)(C(C2(C(C(O)C(O)CC2)C(C3)O)(C))CC4))C(C5)O)(C)))C))C(OC)C(O)C(C6)OC)
CAS number 99481-51-3
Polar Surface Area 217,22
calculated LogS -4,371
Molweight 760,955
calculated LogP 1,1792
H-Acceptors 14
H-Donors 8
Ro5 violations 3
Druglikeness -5,7185
DrugScore 0,2135619
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,7734
Rat Acute Toxicity 4,0894
Acute Oral Toxicity I
Caco-2 Permeability Caco2-
Caco-2 Permeability2 -0,3444
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 Inhibitor
CYP450 2C9 Substrate Non-substrate
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity2 0,8821
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 99481-51-3