Smiles O5(C(OCCC(C(C)C)CCC(C4(C3(C(C2(O)(C(C1(C(C(O)C(O)CC1)C(C2)O)(C))CC3))C(C4O)O)(C)))C)C(O)C(OC)C(C5)OC6(OCC(O)C(C6O)OC))
CAS number 887141-45-9
Polar Surface Area 237,45
calculated LogS -4,294
Molweight 805,008
calculated LogP 1,1868
H-Acceptors 15
H-Donors 9
Ro5 violations 3
Druglikeness -5,5991
DrugScore 0,2123944
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,7075
Rat Acute Toxicity 3,6479
Acute Oral Toxicity I
Caco-2 Permeability Caco2-
Caco-2 Permeability2 -0,2256
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 0,9899
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 887141-45-9