| PUBCHEM ID |
101945877
|
| UNII |
360F030D37
|
| Preferred Term |
SYSTEMIN
|
| CAS |
137181-56-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N[C@@H](CCC(N)=O)C(N[C@@H](CO)C(N[C@@H](CCCCN)C(N(CCC1)[C@@H]1C(N(CCC1)[C@@H]1C(N[C@@H](CO)C(N[C@@H](CCCCN)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(O)=O)C(N(CCC1)[C@@H]1C(N(CCC1)[C@@H]1C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CCC(N)=O)C(N[C@@H]([C@
|
| Total Surface Area |
1507,3
|
| Relative PSA |
0,45101
|
| TPSA |
912,09
|
| cLogS |
-4,418
|
| MW |
2010,3
|
| cLogP |
-20,456
|
| H-Acceptors |
54
|
| H-Donors |
27
|
| Ro5 violations |
3
|
| Druglikeness |
-5,8933
|
| DrugScore |
0,205755262574173
|
| 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 |
-0,271
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,8373
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2998
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7279
|
| Carcinogenicity (Three-class) |
Non-required
|
