| Smiles |
S(=O)(=O)(O)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2(N(C(=O)C(NC(=O)C(NC=O)C)CC1(=CC=CC=C1))CCC2))C(C)C)C(C)C)CC=4(C3(=C(C=CC=C3)NC=4)))CCCNC(=N)N)C(=O)NC5(C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)N)C(NC(C(N(CC(OC5C)=O)C)=O)C(O)C)=O)CC(C)C)CCC(=O)N)C)
|
| CAS number |
96156-13-7
|
| Polar Surface Area |
654,18
|
| calculated LogS |
-5,044
|
| Molweight |
1677,9
|
| calculated LogP |
-7,3649
|
| H-Acceptors |
42
|
| H-Donors |
19
|
| Ro5 violations |
3
|
| Druglikeness |
3,3391
|
| DrugScore |
0,3658744
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,4119
|
| Rat Acute Toxicity |
2,641
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,5631
|
| 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 |
0,4997
|
| 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 |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
96156-13-7
|
