Name |
120944-03-8
|
PubChem link |
120944-03-8
|
Smile |
P(=O)(OCOC(=O)C)(OCOC(=O)C)C(OCOC(=O)C)C2(=CC=1(C(=CC=CC=1)C=C2))
|
Download |
kin-120944-03-8.mol2, kin-120944-03-8.pdbqt
|
TPSA |
133,47
|
cLogS |
-5,421
|
MW |
454,367
|
cLogP |
2,3551
|
H-Acceptors |
10
|
H-Donors |
0
|
Ro5 violations |
0
|
Druglikeness |
-27,16
|
DrugScore |
0,220531033620064
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
low
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
0,4941
|
P-glycoprotein Substrate |
Non-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 |
Non-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 |
AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,8964
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
1,0264
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
0,632
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
High HBT
|
Subcellular localization |
Mitochondria
|