| PUBCHEM ID |
57519700
|
| UNII |
WDX8QQD13B
|
| Preferred Term |
JTK-853
|
| CAS |
954389-09-4
|
| INCHIKEY |
JQLOVYLALGSISI-HXUWFJFHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=C([C@H](CN(CC1)c2nc(nc(C3CC3)nc3)c3s2)N1S(c1ccc(C(F)(F)F)cc1)(=O)=O)NCc(cc1)cc(F)c1O[C+](F)(F)F
|
| Total Surface Area |
456,91
|
| Relative PSA |
0,27018
|
| TPSA |
154,24
|
| cLogS |
-6,501
|
| MW |
704,647
|
| cLogP |
6,2882
|
| H-Acceptors |
10
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
1,0583
|
| DrugScore |
0,168949505326311
|
| 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 |
0,4864
|
| 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 |
1,4269
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5713
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6063
|
| Carcinogenicity (Three-class) |
Non-required
|
