| PUBCHEM ID |
91827019
|
| UNII |
25Q6Y8Y108
|
| Preferred Term |
WITHANOSIDE VI
|
| CAS |
362472-82-0
|
| INCHIKEY |
MKCYAASFWFGIJK-BWBMWEGTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]([C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H]1[C@H]2[C@@](C)([C@H](C[C@@H](C2)O[C@@H]([C@@H]([C@H]3O)O)O[C@H](CO[C@@H]([C@@H]([C@H]4O)O)O[C@H](CO)[C@H]4O)[C@H]3O)O)C2=CC1)([C@@H](CC(C)=C1C)OC1=O)O
|
| Total Surface Area |
534,16
|
| Relative PSA |
0,33874
|
| TPSA |
245,29
|
| cLogS |
-4,207
|
| MW |
782,917
|
| cLogP |
0,0351
|
| H-Acceptors |
15
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-3,8092
|
| DrugScore |
0,177490105065582
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4407
|
| 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 |
1,1264
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9363
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,8118
|
| Carcinogenicity (Three-class) |
Non-required
|
