| PUBCHEM ID |
86278342
|
| UNII |
053L27O50V
|
| Preferred Term |
URALSAPONIN F
|
| CAS |
1208004-79-8
|
| INCHIKEY |
OIHAASBKFLBOND-OUMVFDBLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](CO)([C@H](CC[C@@]1(C)[C@](C)(CC[C@](C)([C@H]2C[C@](C)(C3)C(O)=O)[C@@H]3OC(C)=O)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 |
599,23
|
| Relative PSA |
0,389
|
| TPSA |
313,57
|
| cLogS |
-4,648
|
| MW |
896,973
|
| cLogP |
-0,3117
|
| H-Acceptors |
19
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-5,8328
|
| DrugScore |
0,200158494318043
|
| 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 |
-0,242
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
0,9435
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0863
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,961
|
| Carcinogenicity (Three-class) |
Non-required
|
