Name |
1256589-74-8
|
PubChem link |
1256589-74-8
|
Smile |
O=C4(C3(=C(C=C(N2(CCC(N1(CCOCC1))CC2))C(=C3)CC)C(C)(C)C6(=C4C5(=C(C=C(C#N)C=C5)N6))))
|
Download |
kin-1256589-74-8.mol2, kin-1256589-74-8.pdbqt
|
TPSA |
72,36
|
cLogS |
-6,018
|
MW |
482,626
|
cLogP |
4,7668
|
H-Acceptors |
6
|
H-Donors |
1
|
Ro5 violations |
0
|
Druglikeness |
-0,65912
|
DrugScore |
0,2564326289308
|
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 |
1,382
|
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 |
Non-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 |
2,7592
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,3858
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
0,9339
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|