| PUBCHEM ID |
119025625
|
| UNII |
747NS44WUV
|
| Preferred Term |
SINIGRIN TETRAACETATE
|
| CAS |
5019-27-2
|
| INCHIKEY |
UFBFCBHKNZAPPA-IZTZUDJTSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(OC[C@H]([C@H]([C@@H]([C@H]1OC(C)=O)OC(C)=O)OC(C)=O)O[C@H]1S/C(/CC=C)=N\OS(O)(=O)=O)=O
|
| Total Surface Area |
369,99
|
| Relative PSA |
0,49418
|
| TPSA |
224,07
|
| cLogS |
-1,107
|
| MW |
527,523
|
| cLogP |
0,4705
|
| H-Acceptors |
14
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-0,17119
|
| DrugScore |
0,305273046282792
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1327
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1905
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4388
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6226
|
| Carcinogenicity (Three-class) |
Non-required
|
