Name |
137592-45-1
|
PubChem link |
137592-45-1
|
Smile |
O=C1(NC(=O)C(=C1C=3(C2(=C(C=CC=C2)N(C=3)CCC4(N(CCC4)C))))C=6(C5(=C(C=CC=C5)NC=6)))
|
Download |
kin-137592-45-1.mol2, kin-137592-45-1.pdbqt
|
TPSA |
70,13
|
cLogS |
-3,38
|
MW |
438,529
|
cLogP |
2,43
|
H-Acceptors |
6
|
H-Donors |
2
|
Ro5 violations |
0
|
Druglikeness |
7,1448
|
DrugScore |
0,741372233727871
|
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 |
0,8317
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Inhibitor
|
P-glycoprotein Inhibitor II |
Inhibitor
|
Renal Organic Cation Transporter |
Inhibitor
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 2D6 Substrate |
Non-substrate
|
CYP450 3A4 Substrate |
Substrate
|
CYP450 1A2 Inhibitor |
Inhibitor
|
CYP450 2C9 Inhibitor |
Non-inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
Non-inhibitor
|
CYP450 3A4 Inhibitor |
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 |
2,9121
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4958
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
0,9656
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|