| PUBCHEM ID |
121494073
|
| UNII |
A62L6DPE0P
|
| Preferred Term |
ZINC TANNATE
|
| CAS |
8011-65-2
|
| INCHIKEY |
MJIBOYFUEIDNPI-HBNMXAOGSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Oc1cc(C(Oc(cc(cc2O)C(OC[C@@H]([C@@H]([C@H]([C@@H]3OC(c(cc4O)cc(OC(c(cc5O)cc(O)c5O)=O)c4O)=O)OC(c(cc4O)cc(OC(c(cc5O)cc(O)c5O)=O)c4O)=O)OC(c(cc4O)cc(OC(c(cc5O)cc(O)c5O)=O)c4O)=O)O[C@@H]3OC(c(cc3O)cc(OC(c(cc4O)cc(O)c4O)=O)c3O)=O)=O)c2O)=O)cc(O)c1O
|
| Total Surface Area |
1120,1
|
| Relative PSA |
0,507
|
| TPSA |
777,98
|
| cLogS |
-7,599
|
| MW |
1701,2
|
| cLogP |
5,5312
|
| H-Acceptors |
46
|
| H-Donors |
25
|
| Ro5 violations |
4
|
| Druglikeness |
-0,25527
|
| DrugScore |
0,131537562719784
|
| 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 |
-0,5874
|
| 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 |
0,3433
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6541
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8451
|
| Carcinogenicity (Three-class) |
Non-required
|
