| Smiles |
S(=O)(=O)(OC5(C(OC6(CC7(OC8(CC9(OC%10(CC%11(OC1(C(OC2(C(O)C3(OC4(CC(=C)C(OC4(CC3(OC2(C1))))C(O)(C=CC(=C)CC=C)C))(C)))C(CCC%11(OC%10(CCC9(OC8(CC7(OC6(C5)))))(C))(C))C))))))))(CCOS(=O)(=O)O)C))O
|
| CAS number |
112514-54-2
|
| Polar Surface Area |
285,95
|
| calculated LogS |
-6,193
|
| Molweight |
1143,37
|
| calculated LogP |
0,2076
|
| H-Acceptors |
21
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-3,0354
|
| DrugScore |
0,1605642
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0664
|
| Rat Acute Toxicity |
2,6636
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,3752
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
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 |
0,8057
|
| 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 |
112514-54-2
|
