| PUBCHEM ID |
86278305
|
| UNII |
L8VI18X2Q4
|
| Preferred Term |
METHOXY-PEG-7 RUTINYL SUCCINATE
|
| CAS |
380151-83-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1OC1=C(c(cc2)cc(O)c2O)Oc(cc(cc2O)OC(CCC(OCCOC)=O)=O)c2C1=O
|
| Total Surface Area |
524,16
|
| Relative PSA |
0,45219
|
| TPSA |
307,12
|
| cLogS |
-3,058
|
| MW |
768,672
|
| cLogP |
-0,957
|
| H-Acceptors |
20
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-4,9808
|
| DrugScore |
8,80677057418809E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1904
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| 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
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,999
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9195
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8606
|
| Carcinogenicity (Three-class) |
Non-required
|
