| PUBCHEM ID |
67998300
|
| UNII |
U55XHZ5X6P
|
| Preferred Term |
PEFICITINIB HYDROBROMIDE
|
| CAS |
1353219-05-2
|
| INCHIKEY |
ZUVPMAPXNYGJQC-XDIKCZSXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(c(cnc1c2cc[nH]1)c2N[C@@H]([C@@H](C[C@@H](C1)C2)C3)[C@H]1C[C@@]23O)=O
|
| Total Surface Area |
228,98
|
| Relative PSA |
0,3399
|
| TPSA |
104,03
|
| cLogS |
-4,276
|
| MW |
326,399
|
| cLogP |
0,9384
|
| H-Acceptors |
6
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
1,8516
|
| DrugScore |
0,730552872280393
|
| 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 |
0,8592
|
| 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 |
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 |
1,7622
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2619
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,694
|
| Carcinogenicity (Three-class) |
Non-required
|
