| PUBCHEM ID |
56927836
|
| UNII |
6SE66719OT
|
| Preferred Term |
TUNICAMYCIN VII
|
| CAS |
66081-36-5
|
| INCHIKEY |
ZOCXUHJGZXXIGQ-NPXWYGMKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)CCCCCCCCCC/C=C/C(N[C@@H]([C@@H]1O)[C@@H](O[C@@H]([C@H]([C@@H]2O)NC(C)=O)O[C@@H](CO)[C@@H]2O)O[C@@H](C[C@@H]([C@@H]([C@@H]([C@@H]2O)O)O[C@@H]2N(C=CC(N2)=O)C2=O)O)[C@H]1O)=O
|
| Total Surface Area |
620,88
|
| Relative PSA |
0,37832
|
| TPSA |
306,37
|
| cLogS |
-4,201
|
| MW |
844,949
|
| cLogP |
-0,3438
|
| H-Acceptors |
20
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-18,798
|
| DrugScore |
0,21402252358218
|
| 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 |
0,4321
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
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 |
1,1847
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7168
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,518
|
| Carcinogenicity (Three-class) |
Non-required
|
