Name |
1246094-78-9
|
PubChem link |
1246094-78-9
|
Smile |
S1(C(=C(NC(=O)N)C=C1C2(=CC(F)=CC=C2))C(=O)NC3(CNCCC3))
|
Download |
kin-1246094-78-9.mol2, kin-1246094-78-9.pdbqt
|
TPSA |
124,49
|
cLogS |
-5,206
|
MW |
362,428
|
cLogP |
2,2935
|
H-Acceptors |
6
|
H-Donors |
4
|
Ro5 violations |
0
|
Druglikeness |
3,0816
|
DrugScore |
0,504829717477812
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
low
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
0,622
|
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 |
Non-substrate
|
CYP450 1A2 Inhibitor |
Non-inhibitor
|
CYP450 2C9 Inhibitor |
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 |
2,5556
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4997
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,6675
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|