| PUBCHEM ID |
71587075
|
| UNII |
57JCR243MT
|
| Preferred Term |
PETUNIDIN 3,5-DIGLUCOSIDE
|
| CAS |
25846-73-5
|
| INCHIKEY |
YRSDVHGZBOKELJ-DHXGRXBNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc(cc1O)-c2oc3cc(O)cc(O[C@H]([C@H]([C@@H]4O)O)O[C@@H](CO)[C@@H]4O)c3cc2O[C@H]([C@H]([C@@H]2O)O)O[C@@H](CO)[C@@H]2O)c1O
|
| Total Surface Area |
427,15
|
| Relative PSA |
0,48744
|
| TPSA |
281,82
|
| cLogS |
-3,044
|
| MW |
641,553
|
| cLogP |
-1,6391
|
| H-Acceptors |
17
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-4,4817
|
| DrugScore |
0,27362874727513
|
| 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 |
-0,8432
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6773
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2752
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3209
|
| Carcinogenicity (Three-class) |
Non-required
|
