| PUBCHEM ID |
90044055
|
| UNII |
K5IZ54DF9G
|
| Preferred Term |
PRN-694
|
| CAS |
1575818-46-0
|
| INCHIKEY |
NXTKFBGDLDPFLB-PKOBYXMFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C(C)(C)C)NCc(cc1)cc2c1n(C[C@@H](CCC1)N1C(C=C)=O)c(NC(c1ccc(C(F)F)s1)=O)n2
|
| Total Surface Area |
409,73
|
| Relative PSA |
0,22149
|
| TPSA |
107,5
|
| cLogS |
-5,666
|
| MW |
543,681
|
| cLogP |
5,5005
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-5,9448
|
| DrugScore |
3,65414927949215E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,9827
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,271
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6304
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6613
|
| Carcinogenicity (Three-class) |
Non-required
|
