Name |
1144068-46-1
|
PubChem link |
1144068-46-1
|
Smile |
O=C(NC7(=CC=C(C3(=NC(N1(CC2(OC(C1)CC2)))=C4(C=NN(C4(=N3))C6(CCC5(OCCO5)(CC6)))))C=C7))NC
|
Download |
kin-1144068-46-1.mol2, kin-1144068-46-1.pdbqt
|
TPSA |
115,66
|
cLogS |
-6,363
|
MW |
519,604
|
cLogP |
2,208
|
H-Acceptors |
11
|
H-Donors |
2
|
Ro5 violations |
2
|
Druglikeness |
-0,3409
|
DrugScore |
0,298167609355528
|
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 |
0,628
|
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 |
Substrate
|
CYP450 1A2 Inhibitor |
Non-inhibitor
|
CYP450 2C9 Inhibitor |
Non-inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
Non-inhibitor
|
CYP450 3A4 Inhibitor |
Non-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 |
2,5603
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4416
|
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
|