| PUBCHEM ID |
71587777
|
| UNII |
F802X96L3P
|
| Preferred Term |
TRI-50C
|
| CAS |
667917-16-0
|
| INCHIKEY |
DDAJUMUAMTVAJF-TZRRMPRUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COCCC[C@H](B(O)O)N(CCC1)[C@@H]1C(NC([C@@H](Cc1ccccc1)NC(OCc1ccccc1)=O)=O)=O
|
| Total Surface Area |
413,13
|
| Relative PSA |
0,27059
|
| TPSA |
137,43
|
| cLogS |
-1,633
|
| MW |
525,408
|
| cLogP |
3,3999
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-19,776
|
| DrugScore |
0,32074646930934
|
| 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 |
-0,2931
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4908
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5123
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5188
|
| Carcinogenicity (Three-class) |
Non-required
|
