| PUBCHEM ID |
71586942
|
| UNII |
B3LI1S3ZJV
|
| Preferred Term |
SAPONARIN DIHYDRATE
|
| CAS |
11019-01-5
|
| INCHIKEY |
ZAFQLXXCXLWNGI-IKKNXKRYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1c(c(O)c(c(OC(c(cc1)ccc1O)=C1)c2)C1=O)c2O[C@H]([C@H]([C@@H]1O)O)O[C@@H](CO)[C@@H]1O
|
| Total Surface Area |
391
|
| Relative PSA |
0,47069
|
| TPSA |
256,29
|
| cLogS |
-2,155
|
| MW |
594,52
|
| cLogP |
-2,0673
|
| H-Acceptors |
15
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-3,2535
|
| DrugScore |
0,313418531866015
|
| 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 |
-0,921
|
| P-glycoprotein Substrate |
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 |
1,1965
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2813
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
2,1198
|
| Carcinogenicity (Three-class) |
Non-required
|
