| PUBCHEM ID |
86278319
|
| UNII |
6B37ZEK0E2
|
| Preferred Term |
4-(5-HYDROXY-3-OXO-4-(4-(TRIFLUOROMETHOXY)PHENYL)-6-(3-(TRIFLUOROMETHYL)PHENYL)-2,3,4,5-TETRAHYDRO-1,2,4-TRIAZIN-5-YL) BENZONITRILE
|
| CAS |
915102-00-0
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N#Cc1ccc([C@](C(c2cc(C(F)(F)F)ccc2)=NN2)(N(c(cc3)ccc3O[C+](F)(F)F)C2=O)O)cc1
|
| Total Surface Area |
352,24
|
| Relative PSA |
0,21639
|
| TPSA |
97,95
|
| cLogS |
-7,307
|
| MW |
520,388
|
| cLogP |
6,7325
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-7,0541
|
| DrugScore |
0,112927608105063
|
| 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 |
0,8002
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
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 |
1,3185
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,768
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4415
|
| Carcinogenicity (Three-class) |
Non-required
|
