| PUBCHEM ID |
59635881
|
| UNII |
3MJN2P4998
|
| Preferred Term |
BMS-779333
|
| CAS |
1095181-60-4
|
| INCHIKEY |
GXMLOAUEVGYRGT-LAEBKXJHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@]12C[C@@H]([C@@]3(O1)CCO[C@H]4[C@@H]3[C@@H]2C(=O)N4C5=CC(=C(C=C5)C#N)C(F)(F)F)O
|
| Total Surface Area |
249,19
|
| Relative PSA |
0,25382
|
| TPSA |
82,79
|
| cLogS |
-4,377
|
| MW |
394,348
|
| cLogP |
1,5029
|
| H-Acceptors |
6
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-8,6955
|
| DrugScore |
0,362062446393856
|
| 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 |
1,2798
|
| P-glycoprotein Substrate |
Non-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 |
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 |
1,0197
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7734
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6381
|
| Carcinogenicity (Three-class) |
Non-required
|
