Name |
105637-50-1
|
PubChem link |
105637-50-1
|
Smile |
ClC=3(C=2(C(=C(S(=O)(=O)N1(CCNCCC1))C=CC=2)C=CC=3))
|
Download |
kin-105637-50-1.mol2, kin-105637-50-1.pdbqt
|
TPSA |
57,79
|
cLogS |
-3,298
|
MW |
324,831
|
cLogP |
2,7013
|
H-Acceptors |
4
|
H-Donors |
1
|
Ro5 violations |
0
|
Druglikeness |
-1,3523
|
DrugScore |
0,301195273211536
|
Mutagenic |
none
|
Tumorigenic |
high
|
Reproductive Effective |
none
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
0,8166
|
P-glycoprotein Substrate |
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 |
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 |
Non AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,6211
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,63
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,6079
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Lysosome
|