| Name |
1405-20-5
|
| PubChem link |
1405-20-5
|
| Smile |
O=C1(NC(C(=O)NC(C(=O)NC(C(=O)NC(CCN)C(NC(C(NC(C(NCCC1NC(=O)C(NC(=O)C(NC(=O)C(NC=O)CCN)CCO)CCN)=O)CCO)=O)CCN)=O)CC(C)C)CC2(=CC=CC=C2))CCN)
|
| Download |
kin-1405-20-5.mol2, kin-1405-20-5.pdbqt
|
| TPSA |
490,66
|
| cLogS |
-2,742
|
| MW |
1091,28
|
| cLogP |
-9,1288
|
| H-Acceptors |
29
|
| H-Donors |
18
|
| Ro5 violations |
3
|
| Druglikeness |
3,5568
|
| DrugScore |
0,470117046486858
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB-
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability B |
-0,0521
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,3797
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,0084
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
2,0719
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
