| PUBCHEM ID |
59568713
|
| UNII |
M371870BYL
|
| Preferred Term |
MK-7145
|
| CAS |
1255204-84-2
|
| INCHIKEY |
OCKGFTQIICXDQW-ZEQRLZLVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1c([C@H](CN2CCN(C[C@@H](c(cc3)c(C)c(CO4)c3C4=O)O)CC2)O)ccc2c1COC2=O
|
| Total Surface Area |
340,92
|
| Relative PSA |
0,23284
|
| TPSA |
99,54
|
| cLogS |
-2,594
|
| MW |
466,532
|
| cLogP |
0,2952
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
6,1649
|
| DrugScore |
0,762232435697676
|
| 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 |
0,4028
|
| 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 |
1,411
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3396
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5371
|
| Carcinogenicity (Three-class) |
Non-required
|
