Name |
1056634-68-4
|
PubChem link |
1056634-68-4
|
Smile |
O=C(NCC#N)C4(=CC=C(C1(=NC(=NC=C1)NC3(=CC=C(N2(CCOCC2))C=C3)))C=C4)
|
Download |
kin-1056634-68-4.mol2, kin-1056634-68-4.pdbqt
|
TPSA |
103,17
|
cLogS |
-4,795
|
MW |
414,468
|
cLogP |
2,5062
|
H-Acceptors |
8
|
H-Donors |
2
|
Ro5 violations |
0
|
Druglikeness |
-1,8738
|
DrugScore |
0,132076499091444
|
Mutagenic |
high
|
Tumorigenic |
high
|
Reproductive Effective |
none
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
1,0098
|
P-glycoprotein Substrate |
Non-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 |
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 |
2,4336
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,2084
|
Fish Toxicity |
Low FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,9513
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|