| Smiles |
S(=O)(=O)(OC%26(C(O)C%25(OC%22(C(OC%23(C(O)C%24(OC(C%21(OC%20(C(OC(C(O)CC(O)CC%19(OC%18(C(OC(C%17(OC1(C(OC2(CC3(OC4(CC5(CC6(OCC(CC6(OC5(OC4(CCC3(OC2(C1O)(C)))(C))))C%16(OC7(C(OC8(CCC9(C(OC8(C7))CC%10(OC%11(CC=CC%12(C(OC%11(CC%10(O9)(C)))CC%13(OC%14(CC%15(
|
| CAS number |
59392-53-9
|
| Polar Surface Area |
1005,8
|
| calculated LogS |
-16,22
|
| Molweight |
3381,92
|
| calculated LogP |
-8,5761
|
| H-Acceptors |
68
|
| H-Donors |
30
|
| Ro5 violations |
3
|
| Druglikeness |
-7,1653
|
| DrugScore |
0,1000785
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2794
|
| Rat Acute Toxicity |
2,7827
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,4306
|
| 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 |
0,7153
|
| 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 |
59392-53-9
|
