| PUBCHEM ID |
121488182
|
| UNII |
E8VRR6FE0Y
|
| Preferred Term |
MK-6240 F-18
|
| CAS |
1841444-25-4
|
| INCHIKEY |
KAXAUWZJVWGFDO-SJPDSGJFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(c1cc(-n(cc2)c3c2ccnc3)ncc1cc1)c1F
|
| Total Surface Area |
203,81
|
| Relative PSA |
0,21628
|
| TPSA |
56,73
|
| cLogS |
-4,951
|
| MW |
278,289
|
| cLogP |
3,2175
|
| H-Acceptors |
4
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-1,2142
|
| DrugScore |
0,417083898229452
|
| 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 |
1,0292
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,6702
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9037
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
2,676
|
| Carcinogenicity (Three-class) |
Non-required
|
