| PUBCHEM ID |
86278274
|
| UNII |
EXQ4K8F44K
|
| Preferred Term |
JI-38
|
| CAS |
164080-22-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCC[C@@H](C(N(CCCCNC(N)=N)[C@@H](CC(OC([C@@H](CC)N)=O)=O)C(N)=O)=O)NC([C@H]([C@@H](C)CC)NC([C@H](CC(O)=O)NC([C@H](CCC(N)=O)NC([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CCCN)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCC(N)=O)NC([C@H]
|
| Total Surface Area |
2574,9
|
| Relative PSA |
0,41516
|
| TPSA |
1403
|
| cLogS |
-11,226
|
| MW |
3323,88
|
| cLogP |
-16,179
|
| H-Acceptors |
84
|
| H-Donors |
48
|
| Ro5 violations |
3
|
| Druglikeness |
-22,366
|
| DrugScore |
7,51480082631356E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4751
|
| 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 |
1,3704
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,534
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8149
|
| Carcinogenicity (Three-class) |
Non-required
|
