| PUBCHEM ID |
56933411
|
| UNII |
WHG7I49FAK
|
| Preferred Term |
3-(DIFLUOROMETHYL)-N-METHOXY-1-METHYL-N-(1-METHYL-2-(2,4,6-TRICHLOROPHENYL)ETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE
|
| CAS |
1228284-64-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](Cc(c(Cl)cc(Cl)c1)c1Cl)N(C(c1cn(C)nc1C(F)F)=O)OC
|
| Total Surface Area |
293,53
|
| Relative PSA |
0,15136
|
| TPSA |
47,36
|
| cLogS |
-4,944
|
| MW |
426,677
|
| cLogP |
3,7101
|
| H-Acceptors |
5
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
3,1265
|
| DrugScore |
0,216646176033208
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,2526
|
| 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 |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
1,2719
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6055
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6977
|
| Carcinogenicity (Three-class) |
Danger
|
