| PUBCHEM ID |
86341926
|
| UNII |
LC730GUE72
|
| Preferred Term |
TEIXOBACTIN
|
| CAS |
1613225-53-8
|
| INCHIKEY |
LMBFAGIMSUYTBN-MPZNNTNKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](C)[C@H](C(N[C@H](CO)C(N[C@@H](CCC(N)=O)C(N[C@@H]([C@H](C)CC)C(N[C@H]([C@H](C)CC)C(N[C@H](CO)C(N[C@@H]([C@@H](C)OC([C@@H]([C@H](C)CC)NC([C@@H](C[C@H]1NC(N)=NC1)NC([C@@H](C)N1)=O)=O)=O)C1=O)=O)=O)=O)=O)=O)=O)NC([C@H](Cc1ccccc1)NC)=O
|
| Total Surface Area |
958,21
|
| Relative PSA |
0,38848
|
| TPSA |
463,29
|
| cLogS |
-5,716
|
| MW |
1242,48
|
| cLogP |
-4,1739
|
| H-Acceptors |
30
|
| H-Donors |
16
|
| Ro5 violations |
3
|
| Druglikeness |
5,2805
|
| DrugScore |
0,331255338496636
|
| 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 |
-0,569
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
1,633
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3289
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8877
|
| Carcinogenicity (Three-class) |
Non-required
|
