| PUBCHEM ID |
91618087
|
| UNII |
PF9RBL8YHN
|
| Preferred Term |
URALSAPONIN X
|
| CAS |
1616062-89-5
|
| INCHIKEY |
CWRRYAWFDXCSDM-XTIAVVEZSA-N
|
| 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)O)[C@H](O[C@H]([C@H]([C@@H]2O)O)[C@H](O[C@@H](CC3)C(C)(C)[C@H](CC[C@@]4(C)[C@](C)(CC[C@](C)([C@H]5C[C@](C)(C6)C(O)=O)[C@@H]6OC(C)=O)C5=C5)[C@@]3(C)[C@H]4C5=O)O[C@@H]2C(O)=O)O[C@@H]1C(O)=O
|
| Total Surface Area |
685,34
|
| Relative PSA |
0,38842
|
| TPSA |
352,26
|
| cLogS |
-5,362
|
| MW |
1027,12
|
| cLogP |
-0,2954
|
| H-Acceptors |
22
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-2,8726
|
| DrugScore |
0,18561406075384
|
| 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 |
0,1025
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8357
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0422
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,9226
|
| Carcinogenicity (Three-class) |
Non-required
|
