| PUBCHEM ID |
76959556
|
| UNII |
F0686O5495
|
| Preferred Term |
3-(((2-(2,2-DIFLUOROETHOXY)-6-(TRIFLUOROMETHYL)PHENYL)SULFONYL)AMINO)-1H-1,2,4-TRIAZOLE-5-CARBOXYLIC ACID
|
| CAS |
907215-84-3
|
| INCHIKEY |
ODZRTWOFZUTVKZ-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC(c1nc(NS(c(c(C(F)(F)F)ccc2)c2OCC(F)F)(=O)=O)n[nH]1)=O
|
| Total Surface Area |
262,67
|
| Relative PSA |
0,42681
|
| TPSA |
142,65
|
| cLogS |
-3,034
|
| MW |
416,282
|
| cLogP |
0,4251
|
| H-Acceptors |
9
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-3,5423
|
| DrugScore |
0,332562466798229
|
| 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 |
0,236
|
| 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 |
High FHMT
|
| Fish Toxicity II |
1,5144
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3852
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3188
|
| Carcinogenicity (Three-class) |
Non-required
|
