| Smiles |
[Ni]245(N=1(C=7(C(CC)=C(C=1C=C3(N2C(C(C)=C3CO)=CC9(=N4C(=C8(CC(C6(=C8(N5C(=C6(C))C=7)))=O))C(CCC(=O)O)C9C)))C)))
|
| CAS number |
114571-91-4
|
| Polar Surface Area |
107,49
|
| calculated LogS |
-7,281
|
| Molweight |
595,323
|
| calculated LogP |
2,9652
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
0,40451
|
| DrugScore |
0,0785276
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0232
|
| Rat Acute Toxicity |
2,6309
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,375
|
| 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 |
0,7004
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
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 |
114571-91-4
|
