Name |
94421-68-8
|
PubChem link |
94421-68-8
|
Smile |
O=C(NCCO)CCCC=CCC=CCC=CCC=CCCCCC
|
Download |
kin-94421-68-8.mol2, kin-94421-68-8.pdbqt
|
TPSA |
49,33
|
cLogS |
-4,192
|
MW |
347,541
|
cLogP |
6,3046
|
H-Acceptors |
3
|
H-Donors |
2
|
Ro5 violations |
1
|
Druglikeness |
-16,018
|
DrugScore |
0,238841953603593
|
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 |
0,9558
|
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 |
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 |
Ready biodegradable
|
Rat Acute Toxicity |
1,5207
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
-0,3875
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
2,0187
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|