| Smiles |
S3(SCC1(NC(=O)C(NC(=O)CN)CSSCC(NC(=O)C(C(C)C)NC(C2(N(C(C(NC(C(NC1=O)CO)=O)CC(=O)N)=O)CCC2))=O)C(=O)NC(C(=O)NC(C(=O)NC(C(NC(C(NC(C(NC(C(NC(C(NC(C3)C(=O)N)=O)CC(C)C)=O)CC(=O)N)=O)CO)=O)CC=4(N=CNC=4))=O)CCC(=O)O)CC(C)C)CC=5(N=CNC=5)))
|
| CAS number |
175735-93-0
|
| Polar Surface Area |
819,32
|
| calculated LogS |
-4,424
|
| Molweight |
1710,96
|
| calculated LogP |
-13,38
|
| H-Acceptors |
45
|
| H-Donors |
23
|
| Ro5 violations |
3
|
| Druglikeness |
8,3546
|
| DrugScore |
0,4099886
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,6841
|
| Rat Acute Toxicity |
2,9541
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,3097
|
| 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 |
0,3401
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Non-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 |
175735-93-0
|
