| PUBCHEM ID |
86278237
|
| UNII |
87TOP89YPP
|
| Preferred Term |
1-(((1-HYDROXY-3-METHYL-1,2,3,4-TETRAHYDROQUINOLIN-8-YL)SULFONYL)-L-ARGINYL)-4-METHYLPIPERIDINE-2-CARBOXYLIC ACID, (2R,4R)-
|
| CAS |
107946-30-5
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](CC1)C[C@@H](C(O)=O)N1C([C@@H](CCCN=C(N)N)NS(c(cccc1C[C@H](C)C2)c1N2O)(=O)=O)=O
|
| Total Surface Area |
379,71
|
| Relative PSA |
0,37257
|
| TPSA |
200,03
|
| cLogS |
-2,956
|
| MW |
524,641
|
| cLogP |
0,0532
|
| H-Acceptors |
12
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
3,7949
|
| DrugScore |
0,318082601477499
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,5134
|
| 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 |
1,4979
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,504
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1857
|
| Carcinogenicity (Three-class) |
Non-required
|
