Smiles O=C(OC1(C(OC(=O)C)CC2(CCC4(C(C2(C1)(C))C(O)CC35(C(OC6(C3C(CC45)OC67(OC(C)(C)C(C7)C))(C))O)))))C
CAS number 858950-54-6
Polar Surface Area 120,75
calculated LogS -5,42
Molweight 576,724
calculated LogP 3,0773
H-Acceptors 9
H-Donors 2
Ro5 violations 1
Druglikeness -2,7429
DrugScore 0,1336081
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Fish Toxicity High FHMT
Fish Toxicity2 1,262
Rat Acute Toxicity 3,2697
Acute Oral Toxicity I
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,5665
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Inhibitor2 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 1,0529
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 858950-54-6