| BindingDB Link |
18
|
| SMILES |
CN1C(c2ccccc2)=C(C=C(C=C2)N)C2=C(C=C2)C1=CC2=N
|
| Download |
18.mol2, BDB-kin18.pdbqt
|
| Total Surface Area |
232,08
|
| TPSA |
55,28
|
| cLogS |
-2,104
|
| MW |
300,384
|
| cLogP |
2,0908
|
| H-Acceptors |
3
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
1,5439
|
| DrugScore |
0,424474522903928
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,867
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| AMES Toxicity |
AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,6473
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6806
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,4478
|
| Acute Oral Toxicity |
II
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Nucleus
|
