| PUBCHEM ID |
91618032
|
| UNII |
8SN3F0Z71C
|
| Preferred Term |
F-GITONIN DIHYDRATE
|
| CAS |
|
| INCHIKEY |
YCJJMEUDHRLEJV-VCMNKKPISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H]([C@H](C1)O2)[C@@](C)(CC3)[C@@H]1[C@H](CC1)[C@H]3[C@@](C)(C[C@H]3O)[C@@H]1C[C@H]3O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1O[C@@H]([C@@H]([C@H]1O[C@@H]([C@@H]([C@H]3O)O)OC[C@H]3O)O[C@@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]1O)[
|
| Total Surface Area |
696,46
|
| Relative PSA |
0,38811
|
| TPSA |
355,29
|
| cLogS |
-4,373
|
| MW |
1051,18
|
| cLogP |
-2,6126
|
| H-Acceptors |
23
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
-15,218
|
| DrugScore |
0,206701661815791
|
| 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 |
-0,5324
|
| 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 |
1,7496
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8389
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,3096
|
| Carcinogenicity (Three-class) |
Non-required
|
