Name |
1084893-56-0
|
PubChem link |
1084893-56-0
|
Smile |
OCC(NC3(=NC(NCC2(=CC=C(C1(=NC=CC=C1))C=C2))=C4(N=CN(C4(=N3))C(C)C)))CC
|
Download |
kin-1084893-56-0.mol2, kin-1084893-56-0.pdbqt
|
TPSA |
100,78
|
cLogS |
-4,914
|
MW |
431,542
|
cLogP |
3,3307
|
H-Acceptors |
8
|
H-Donors |
3
|
Ro5 violations |
0
|
Druglikeness |
3,3898
|
DrugScore |
0,350276974651019
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
high
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB-
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
0,4172
|
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 |
Inhibitor
|
CYP450 2D6 Inhibitor |
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 |
2,6113
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,5287
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,6105
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Lysosome
|