Name |
125035-83-8
|
PubChem link |
125035-83-8
|
Smile |
O=C1(NC(=O)C2(=C1C7(=C5(N(C6(OC(N4(C5(=C2C3(=C4(C=CC=C3)))))CC(C6OC)NC)(C))C8(=C7C=CC=C8)))))
|
Download |
kin-125035-83-8.mol2, kin-125035-83-8.pdbqt
|
TPSA |
86,52
|
cLogS |
-6,898
|
MW |
480,523
|
cLogP |
4,61
|
H-Acceptors |
8
|
H-Donors |
2
|
Ro5 violations |
0
|
Druglikeness |
4,8676
|
DrugScore |
0,35009036878964
|
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 |
0,6513
|
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 |
Non-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 |
2,566
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4895
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,128
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Nucleus
|