| PUBCHEM ID |
91864518
|
| UNII |
2DI32P3XNE
|
| Preferred Term |
AMG-222 TOSYLATE
|
| CAS |
1163719-08-1
|
| INCHIKEY |
BULNWZLJRCOXPR-VMZNWUEUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](CC(c1n[nH]nn1)(c(cc1)c(CC2)cc1C(N(C)C)=O)c(cc1)c2cc1C(N(C)C)=O)NCC(N(CCC1)[C@@H]1C#N)=O
|
| Total Surface Area |
461,98
|
| Relative PSA |
0,26341
|
| TPSA |
151,21
|
| cLogS |
-3,311
|
| MW |
597,722
|
| cLogP |
1,9143
|
| H-Acceptors |
12
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
0,52952
|
| DrugScore |
0,272532970903168
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3987
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3422
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5298
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7196
|
| Carcinogenicity (Three-class) |
Non-required
|
