| PUBCHEM ID |
92135649
|
| UNII |
Z6NG8L2M4T
|
| Preferred Term |
SODIUM PRIMULATE
|
| CAS |
52237-23-7
|
| INCHIKEY |
DKLLYDDJUPDIPA-WLMJBNMISA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H]([C@H]([C@H]1O)O)O)O[C@H]1O[C@H]([C@H]([C@H]1O[C@@H]([C@@H]([C@H]2O)O)O[C@H](CO[C@@H]([C@H]([C@H]3O)O)O[C@H](CO)[C@H]3O)[C@@H]2O)O)[C@H](O[C@@H](CC2)C(C)(C)[C@H](CC3)[C@@]2(C)[C@@H]2[C@]3(C)[C@](C)(C[C@H]([C@]3(CO)[C@H]4CC(C)(C)CC3)O)C4=CC2)
|
| Total Surface Area |
741,52
|
| Relative PSA |
0,3728
|
| TPSA |
374,13
|
| cLogS |
-5,036
|
| MW |
1105,27
|
| cLogP |
-1,2095
|
| H-Acceptors |
23
|
| H-Donors |
14
|
| Ro5 violations |
3
|
| Druglikeness |
-7,5793
|
| DrugScore |
0,186413715309929
|
| 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 |
-0,2212
|
| P-glycoprotein Substrate |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2252
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9746
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0757
|
| Carcinogenicity (Three-class) |
Non-required
|
