| PUBCHEM ID |
90871060
|
| UNII |
9TTJ40KJ7S
|
| Preferred Term |
RG-7103
|
| CAS |
1001080-55-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCC[C@@H](C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CCCCNC(C[C@@H](C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(NCC(NCC(N[C@@H]([C@@H](C)O)C(N)=O)=O)=O)=O)=O)=O)=O)NC([C@H](CC(N)=O)NC([C@H](CC(C)C)NC([C@H](Cc(cc1)ccc1O)N1)=O)=O)=O)=O)C1=O)=
|
| Total Surface Area |
2753,2
|
| Relative PSA |
0,4256
|
| TPSA |
1520,2
|
| cLogS |
-11,147
|
| MW |
3576,11
|
| cLogP |
-25,751
|
| H-Acceptors |
92
|
| H-Donors |
53
|
| Ro5 violations |
3
|
| Druglikeness |
-7,1213
|
| DrugScore |
7,52208081841724E-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 |
-0,4453
|
| 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 |
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 |
1,4499
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5011
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9413
|
| Carcinogenicity (Three-class) |
Non-required
|
