| PUBCHEM ID |
91667962
|
| UNII |
ZBX50UG81V
|
| Preferred Term |
HEXASODIUM PHYTATE
|
| CAS |
34367-89-0
|
| INCHIKEY |
DHZIAGCFFSRULK-BQYPOXACSA-H
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OP(O)(O[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O)=O
|
| Total Surface Area |
353,82
|
| Relative PSA |
0,90249
|
| TPSA |
459,42
|
| cLogS |
9,724
|
| MW |
660,029
|
| cLogP |
-22,523
|
| H-Acceptors |
24
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-19,608
|
| DrugScore |
0,281955638009678
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,649
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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
|
| 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 |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5072
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0574
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2264
|
| Carcinogenicity (Three-class) |
Non-required
|
