Smiles [Br]C=1(C(OC)=C([Br])C(O)C2(C=1)(ON=C(C2)C(=O)NCCCOC4(=C([Br])C=C(CC(=NO)C(=O)NCCC=3(NC(N)=NC=3))C=C4[Br])))
CAS number 100101-28-8
Polar Surface Area 205,77
calculated LogS -7,197
Molweight 883,185
calculated LogP 3,5895
H-Acceptors 14
H-Donors 6
Ro5 violations 3
Druglikeness 0,56875
DrugScore 0,0985074
Mutagenic low
Tumorigenic high
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,2949
Rat Acute Toxicity 2,5949
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,1311
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-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 0,6553
AMES Toxicity 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 100101-28-8