| PUBCHEM ID |
91827078
|
| UNII |
26L31S18ZX
|
| Preferred Term |
MK-0668 MESYLATE
|
| CAS |
865111-04-2
|
| INCHIKEY |
KHZPBUGRFNTMOR-YHEIIOCHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N#Cc1cccc(S(N(C[C@@H](C2)NC3CCC3)[C@@H]2C(N[C@@H](Cc(cc2)ccc2NC(c(c(Cl)cnc2)c2Cl)=O)C(O)=O)=O)(=O)=O)c1
|
| Total Surface Area |
482,51
|
| Relative PSA |
0,29691
|
| TPSA |
189,97
|
| cLogS |
-6,163
|
| MW |
685,587
|
| cLogP |
1,2341
|
| H-Acceptors |
12
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-13,894
|
| DrugScore |
0,167910530156411
|
| 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 |
0,1656
|
| P-glycoprotein Substrate |
Non-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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
1,4504
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5527
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5043
|
| Carcinogenicity (Three-class) |
Non-required
|
