Smiles O6(C(OC5(CC4(C(C3(C(C2(C(C(C(CCC(OC1(OC(CO)C(C1O)O))C(C)C)C)CC2O)(C)CC3))CC4O))(C)CC5)))C(OC)C(O)C(C6)O)
CAS number 100665-54-1
Polar Surface Area 187,76
calculated LogS -5,092
Molweight 714,93
calculated LogP 2,4268
H-Acceptors 12
H-Donors 7
Ro5 violations 3
Druglikeness -9,8809
DrugScore 0,1906467
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 100665-54-1