| PUBCHEM ID |
86278344
|
| UNII |
1CW86HCS2A
|
| Preferred Term |
URALSAPONIN C
|
| CAS |
1262326-46-4
|
| INCHIKEY |
ZFSRTFFNWLQWAO-UEFFDLHQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)([C@H](CC[C@@]1(C)[C@](C)(CC[C@](C)([C@H]2C[C@@](C)(CO)C3)[C@@H]3O)C2=C2)[C@](C)(CC3)[C@H]1C2=O)[C@H]3O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]2C(O)=O)O[C@@H]1C(O)=O
|
| Total Surface Area |
553,73
|
| Relative PSA |
0,35581
|
| TPSA |
270,2
|
| cLogS |
-4,763
|
| MW |
824,954
|
| cLogP |
0,48
|
| H-Acceptors |
16
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-9,3704
|
| DrugScore |
0,19768663949706
|
| 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 |
-0,1393
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
1,0676
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0948
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9273
|
| Carcinogenicity (Three-class) |
Non-required
|
