Smiles S(=O)(=O)(OC9(CC2(C(C1(=CCC8(C(C(O)(CC(=O)CC(C)C)C)CCC8(C1CC2OC3(OC(C(O)C(C3O)OC6(OCC(OC4(OC(C(O)C(C4OC5(OC(C(O)C(C5O)O)C))O)C))C(C6OC7(OC(C(O)C(C7O)O)C))O))C)))(C)))(C)CC9)))O
CAS number 100019-23-6
Polar Surface Area 424,11
calculated LogS -4,553
Molweight 1229,39
calculated LogP -2,0736
H-Acceptors 27
H-Donors 13
Ro5 violations 3
Druglikeness 0,63444
DrugScore 0,3326624
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,156
Rat Acute Toxicity 2,6795
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 -0,0687
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 0,7443
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 100019-23-6