| PUBCHEM ID |
71587695
|
| UNII |
D2G6259XR5
|
| Preferred Term |
ASCORBYL TOCOPHERYL MALEATE
|
| CAS |
320616-16-8
|
| INCHIKEY |
XDDAGVUFLQKVEA-SJTHZTAVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(CC1)Oc(c(C)c2C)c1c(C)c2OC(/C=C\C(OC(C(O[C@H]1[C@@H](CO)O)=O)=C1O)=O)=O
|
| Total Surface Area |
544,09
|
| Relative PSA |
0,21765
|
| TPSA |
148,82
|
| cLogS |
-7,879
|
| MW |
686,88
|
| cLogP |
7,6756
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-7,1463
|
| DrugScore |
4,61114542950107E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1421
|
| 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 |
0,3862
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,4012
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,9996
|
| Carcinogenicity (Three-class) |
Non-required
|
