| PUBCHEM ID |
76961111
|
| UNII |
ZHT5QTQ9TP
|
| Preferred Term |
3,3'-SULFONYLBIS(N-(4-CYANO-3-(TRIFLUOROMETHYL)PHENYL)-2-HYDROXY-2-METHYLPROPANAMIDE), (2R,2'S)-
|
| CAS |
|
| INCHIKEY |
JIVLWFDIAJDLLK-SZPZYZBQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](CS(C[C@@](C)(C(Nc(cc1)cc(C(F)(F)F)c1C#N)=O)O)(=O)=O)(C(Nc(cc1)cc(C(F)(F)F)c1C#N)=O)O
|
| Total Surface Area |
407,92
|
| Relative PSA |
0,3209
|
| TPSA |
188,76
|
| cLogS |
-6,044
|
| MW |
606,499
|
| cLogP |
1,9171
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-10,904
|
| DrugScore |
0,150140349147012
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7667
|
| 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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2824
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3827
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5126
|
| Carcinogenicity (Three-class) |
Non-required
|
