| Smiles |
O%13(C%10(OC%11(C=C%12(C9(C(C5(C(CC=6(N=C7(CC8(C3(C(C2(=CC4(OC1(OC(CO)(C)CC1O)(C(C4(C2(C)C(C3)O)(O))C))))CCC8(CC7(=NC=6(C5)))))(C))))CC9)(C))CC(C%12(C%11(C%10C)(O))(C))O))))(CCC(C%13)(O)C))
|
| CAS number |
138605-82-0
|
| Polar Surface Area |
204,31
|
| calculated LogS |
-6,965
|
| Molweight |
929,2
|
| calculated LogP |
3,6086
|
| H-Acceptors |
13
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-3,97
|
| DrugScore |
0,1294696
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1094
|
| Rat Acute Toxicity |
2,9697
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,3129
|
| 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 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,7737
|
| 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 |
138605-82-0
|
