| Name |
53-85-0
|
| PubChem link |
53-85-0
|
| Smile |
ClC2(=C(Cl)C=C3(N(C1(OC(CO)C(C1O)O))C=NC3(=C2)))
|
| Download |
kin-53-85-0.mol2, kin-53-85-0.pdbqt
|
| TPSA |
87,74
|
| cLogS |
-3,355
|
| MW |
319,143
|
| cLogP |
1,0786
|
| H-Acceptors |
6
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-0,84572
|
| DrugScore |
0,336872069119423
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB+
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability B |
0,1234
|
| P-glycoprotein Substrate |
Non-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 |
2,3006
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,5398
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,3019
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Nucleus
|
