| PUBCHEM ID |
91865041
|
| UNII |
4BUH69497P
|
| Preferred Term |
MEFOX, (6S)-
|
| CAS |
79573-48-1
|
| INCHIKEY |
AFIMZPFBSYESNQ-STQMWFEESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN([C@@H](CNc(cc1)ccc1C(N[C@@H](CCC(O)=O)C(O)=O)=O)CN(C1=NC(N)=N2)C2=O)C1=O
|
| Total Surface Area |
337,99
|
| Relative PSA |
0,47253
|
| TPSA |
207,09
|
| cLogS |
-2,362
|
| MW |
473,445
|
| cLogP |
-2,3928
|
| H-Acceptors |
14
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
-4,9059
|
| DrugScore |
0,157394464606432
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,3879
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Low FHMT
|
| Fish Toxicity II |
1,6241
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3092
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,354
|
| Carcinogenicity (Three-class) |
Non-required
|
