| Name |
12772-57-5
|
| PubChem link |
12772-57-5
|
| Smile |
ClC1(=C(O)C=C(O)C2(=C1CC(=O)C=CC=CC3(C(CC(OC2=O)C)O3)))
|
| Download |
kin-12772-57-5.mol2, kin-12772-57-5.pdbqt
|
| TPSA |
96,36
|
| cLogS |
-3,667
|
| MW |
364,78
|
| cLogP |
2,7383
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
0,50998
|
| DrugScore |
0,381704045014701
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB+
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability B |
0,781
|
| 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 |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Danger
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
3,0466
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6963
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
0,2665
|
| Acute Oral Toxicity |
II
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
High HBT
|
| Subcellular localization |
Mitochondria
|
