Smiles O=C2(OC(C(C(OC)CC=CC=1(OC=C(N=1)C=4(OC=C(C3(=NC(C(C(C(CC(CC(C2)OC(=O)N)C)O)C)OC)=CO3))N=4)))C)CC(OC)C(CCC(=O)C(C(OC)C(C=CN(C=O)C)C)C)C)
CAS number 100045-78-1
Polar Surface Area 251,24
calculated LogS -8,635
Molweight 942,113
calculated LogP 5,0508
H-Acceptors 19
H-Donors 2
Ro5 violations 3
Druglikeness 2,6365
DrugScore 0,1111385
Mutagenic none
Tumorigenic high
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,2375
Rat Acute Toxicity 2,7721
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,1328
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 0,6169
AMES Toxicity Non AMES toxic
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor 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 Low HBT
Renal Organic Cation Transporter Non-inhibitor
Carcinogenicity (Three-class) Non-required
Human Intestinal Absorption HIA+
Structure 100045-78-1