| PUBCHEM ID |
91864490
|
| UNII |
9S32RN9C5A
|
| Preferred Term |
ESCIN V
|
| CAS |
219944-26-0
|
| INCHIKEY |
QNJDQOXANNQTAE-SKMDHJHASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C(O[C@@H]([C@@H]([C@@]12CO)OC(C)=O)C(C)(C)C[C@H]2C2=CC[C@H]([C@@](C)(CC3)[C@@H](CC4)[C@@](C)(CO)[C@H]3O[C@@H]([C@@H]([C@H]([C@@H]3O[C@@H]([C@@H]([C@H]5O)O)O[C@H](CO)[C@H]5O)O)O[C@@H]([C@@H]([C@H]5O)O)O[C@H](CO)[C@H]5O)O[C@@H]3C(O)=O)[C@]4(C)[C@]2(C)C
|
| Total Surface Area |
757,67
|
| Relative PSA |
0,38199
|
| TPSA |
388,04
|
| cLogS |
-4,774
|
| MW |
1119,25
|
| cLogP |
-1,2881
|
| H-Acceptors |
24
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
-8,1473
|
| DrugScore |
0,19452356270112
|
| 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 |
-0,3101
|
| 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 |
1,2137
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9701
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,1331
|
| Carcinogenicity (Three-class) |
Non-required
|
