| PUBCHEM ID |
76965431
|
| UNII |
U9D42VH9OV
|
| Preferred Term |
1-((1R)-1-((2-(2,6-DIMETHYLPHENOXY)ACETYL)AMINO)-2-PHENYLETHYL)-3-(((2R)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL)AMINO)-4-PHENYLBUTYL HYDROGEN SULFATE, (1R,3R)-
|
| CAS |
|
| INCHIKEY |
NNELXDLRUHRQHW-UKNNOAMWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(COc1c(C)cccc1C)=O)OS(O)(=O)=O)Cc1ccccc1)=O)N(CCCN1)C1=O
|
| Total Surface Area |
540
|
| Relative PSA |
0,25691
|
| TPSA |
171,75
|
| cLogS |
-4,985
|
| MW |
708,874
|
| cLogP |
3,2322
|
| H-Acceptors |
12
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
8,5286
|
| DrugScore |
0,224863323070377
|
| 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 |
0,2667
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5685
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4312
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4833
|
| Carcinogenicity (Three-class) |
Non-required
|
