| Name |
127191-97-3
|
| PubChem link |
127191-97-3
|
| Smile |
S(=O)(=O)(OC5(=CC=C(CC(N(S(=O)(=O)C=2(C=1(C(=CN=CC=1)C=CC=2)))C)C(=O)N4(CCN(C3(=CC=CC=C3))CC4))C=C5))C=7(C=6(C(=CN=CC=6)C=CC=7))
|
| Download |
kin-127191-97-3.mol2, kin-127191-97-3.pdbqt
|
| TPSA |
146,84
|
| cLogS |
-5,483
|
| MW |
721,857
|
| cLogP |
4,8691
|
| H-Acceptors |
11
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
10,972
|
| DrugScore |
0,281947227835126
|
| 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 |
0,656
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,5226
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4644
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,4494
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Plasma membrane
|
