| Smiles |
O2(C1(C=CCC%10(OC%11(CC%12(OC%13(CC=CCOC%13(C(C%12(OC%11(C=CC%10(OC1CC=CCC3(C2CC(O)C4(OC5(CC(CC8(C(OC5(CC4(O3)))CC9(OC7(C(OC6(OCCC6)(C(C7C)C))C(C(C9(O8))C)O))))C))(C))))))O)))))))
|
| CAS number |
148471-85-6
|
| Polar Surface Area |
180,68
|
| calculated LogS |
-8,869
|
| Molweight |
1023,26
|
| calculated LogP |
3,0156
|
| H-Acceptors |
16
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-3,1337
|
| DrugScore |
0,1250848
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3448
|
| Rat Acute Toxicity |
3,1915
|
| Acute Oral Toxicity |
I
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,8303
|
| 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 |
0,8237
|
| 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 |
148471-85-6
|
