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
|