| Name |
63775-96-2
|
| PubChem link |
63775-96-2
|
| Smile |
O=C1(N(C(C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C)C(C(NC(C(NC(C(N(C(C(N(C(C(N(C1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)CC(C)C)C)C)C(C)C)C(O)C(CC=CC)C)C)
|
| Download |
kin-63775-96-2.mol2, kin-63775-96-2.pdbqt
|
| TPSA |
278,8
|
| cLogS |
-4,186
|
| MW |
1216,66
|
| cLogP |
3,122
|
| H-Acceptors |
23
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
5,5763
|
| DrugScore |
0,394502765198665
|
| 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 |
0,2411
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
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 |
2,8013
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,2263
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,8382
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
