Name |
936091-26-8
|
PubChem link |
936091-26-8
|
Smile |
S(=O)(=O)(NC(C)(C)C)C4(=CC(NC1(=NC(=NC=C1C)NC3(=CC=C(OCCN2(CCCC2))C=C3)))=CC=C4)
|
Download |
kin-936091-26-8.mol2, kin-936091-26-8.pdbqt
|
TPSA |
116,86
|
cLogS |
-5,375
|
MW |
524,688
|
cLogP |
4,9144
|
H-Acceptors |
9
|
H-Donors |
3
|
Ro5 violations |
1
|
Druglikeness |
-0,84176
|
DrugScore |
0,119221233108807
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
low
|
Irritant |
high
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
0,8624
|
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 |
Inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
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 |
2,4606
|
hERG inhibition (predictor I) |
Strong inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4318
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,4259
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|