Name |
83602-39-5
|
PubChem link |
83602-39-5
|
Smile |
O=C1(N(C(C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)N(C(C(=O)N(C)C(C(NC(C(NC(C(N(C(C(N(C(C(N(C1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)C)CC(C)C)C)C)CC)C(O)C(CC=CC)C)C)
|
Download |
kin-83602-39-5.mol2, kin-83602-39-5.pdbqt
|
TPSA |
270,01
|
cLogS |
-3,664
|
MW |
1216,66
|
cLogP |
3,1702
|
H-Acceptors |
23
|
H-Donors |
4
|
Ro5 violations |
2
|
Druglikeness |
6,7856
|
DrugScore |
0,41683144307999
|
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 |
0,1822
|
P-glycoprotein Substrate |
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 |
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 |
2,8788
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,2444
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,8635
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|