| PUBCHEM ID |
71587941
|
| UNII |
V70M7I3Y5J
|
| Preferred Term |
SILYBIN A MALTOSIDE
|
| CAS |
1182718-89-3
|
| INCHIKEY |
KRUWIRPGVLMSMV-ULLXSVMMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc([C@H]1Oc(cc([C@H]([C@H](C2=O)O)Oc3c2c(O)cc(O)c3)cc2)c2O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O)cc1)c1O
|
| Total Surface Area |
534,92
|
| Relative PSA |
0,44332
|
| TPSA |
313,44
|
| cLogS |
-2,806
|
| MW |
806,72
|
| cLogP |
-1,5476
|
| H-Acceptors |
20
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-10,352
|
| DrugScore |
0,243135834973117
|
| 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 |
-0,7152
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-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 |
1,242
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2615
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0612
|
| Carcinogenicity (Three-class) |
Non-required
|
