| PUBCHEM ID |
57339252
|
| UNII |
59877B2B5T
|
| Preferred Term |
ENNIATIN A
|
| CAS |
2503-13-1
|
| INCHIKEY |
TWHBYJSVDCWICV-BHZTXFQCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](C)[C@H](C(O[C@@H](C(C)C)C(N(C)[C@H]([C@H](C)CC)C(O[C@@H](C(C)C)C(N(C)[C@H]([C@H](C)CC)C(O[C@H]1C(C)C)=O)=O)=O)=O)=O)N(C)C1=O
|
| Total Surface Area |
542,58
|
| Relative PSA |
0,21912
|
| TPSA |
139,83
|
| cLogS |
-4,112
|
| MW |
681,908
|
| cLogP |
4,2795
|
| H-Acceptors |
12
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
4,7225
|
| DrugScore |
0,391676826377435
|
| 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 |
0,8164
|
| P-glycoprotein Substrate |
Non-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 |
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 |
Low FHMT
|
| Fish Toxicity II |
1,9465
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,3016
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6221
|
| Carcinogenicity (Three-class) |
Non-required
|
