| PUBCHEM ID |
91864538
|
| UNII |
0E97L8KPHD
|
| Preferred Term |
TRIGONEOSIDE IB
|
| CAS |
187141-36-2
|
| INCHIKEY |
TVNGRDSDHVARNR-SYQAKRSCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CC[C@@]([C@H]1C)(O)O[C@@H](C2)[C@H]1[C@@](C)(CC1)[C@@H]2[C@H](CC2)[C@H]1[C@@](C)(C[C@H]1O)[C@@H]2C[C@H]1O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO[C@@H]([C@@H]([C@H]2O)O)OC[C@H]2O)[C@H]1O)CO[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O
|
| Total Surface Area |
610,85
|
| Relative PSA |
0,37194
|
| TPSA |
307,37
|
| cLogS |
-4,192
|
| MW |
907,053
|
| cLogP |
-1,1356
|
| H-Acceptors |
19
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-7,3168
|
| DrugScore |
0,212958645769773
|
| 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
|
