| PUBCHEM ID |
91810648
|
| UNII |
45609J6PBD
|
| Preferred Term |
.ALPHA.-CYANO-.ALPHA.-(4-(1,1-DIMETHYLETHYL)PHENYL)-.BETA.-OXO-2-(TRIFLUOROMETHYL)BENZENEPROPANOIC ACID ISOPROPYL ESTER
|
| CAS |
400882-00-0
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)OC([C@@](C(c1c(C(F)(F)F)cccc1)=O)(c1ccc(C(C)(C)C)cc1)C#N)=O
|
| Total Surface Area |
324,31
|
| Relative PSA |
0,15306
|
| TPSA |
67,16
|
| cLogS |
-6,459
|
| MW |
431,453
|
| cLogP |
5,3881
|
| H-Acceptors |
4
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
-19,329
|
| DrugScore |
6,36444053438246E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,48
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
-1,1633
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,5638
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
3,0738
|
| Carcinogenicity (Three-class) |
Non-required
|
