Smiles |
O=C9(OC1(C(OC2(CC3(OC4(CC3(OC2(C1C)))(OC5(C(CC8(OC5(C4))(OC6(C(OC7(CC(OC7(C6))C(O)CO))C(C8)C)))C)))))CC%16(OC(CCC%15(OC(CCC%12%14(OC%11(C%10(OC(C9)CCC%10OC%13(C%11OC(O)(C%12)C%13O%14)))))CC%15=C))CC(C%16=C)C)))
|
CAS number |
101383-41-9
|
Polar Surface Area |
225,44
|
calculated LogS |
-9,885
|
Molweight |
1139,33
|
calculated LogP |
1,8259
|
H-Acceptors |
20
|
H-Donors |
3
|
Ro5 violations |
2
|
Druglikeness |
-4,6006
|
DrugScore |
0,0997559
|
Mutagenic |
none
|
Tumorigenic |
low
|
Reproductive Effective |
none
|
Irritant |
none
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
0,8506
|
Rat Acute Toxicity |
3,1624
|
Acute Oral Toxicity |
III
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability2 |
0,1387
|
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 |
0,7601
|
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 |
101383-41-9
|