Compound information
- Natural Products
- ZC1429246
- Molecular Formula
- C15H18F3N3O4
- Molecular Weight
- 361.124940716 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C15H18F3N3O4/c1-2-24-14(23)21-9-7-20(8-10-21)13(22)19-11-3-5-12(6-4-11)25-15(16,17)18/h3-6H,2,7-10H2,1H3,(H,19,22)
- InChI Key
- SWZNECSDAJLZOE-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
- Source
- ZINC000033602870
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.11 Å2 | LogP | 3.492 |
| LogS | -3.844 | LogD | 3.36 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.847 |
| HIA | 0.982 | F20 % | 0.5 |
| F30 % | 0.421 | Caco-2 | -4.6 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 79.974 |
| VD | 1.602 | Fu | 1.384 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.152 | CYP1A2 substrate | 0.64 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.538 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.62 | CYP2C9 inhibitor | 0.493 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.902 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.594 | CL | 6.33 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.939 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.339 |
| FDAMDD | 0.55 | Skin Sensitization | 0.719 |
| Carcinogenicity | 0.99 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.285 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.518 | IGC50 | 2.649 |
| LC50FM | 1.906 | LC50DM | -4.675 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.504 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.673 | NR-Aromatase | 0.087 |
| NR-ER | 0.477 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.17 | SR-ARE | 0.813 |
| SR-ATAD5 | 0.433 | SR-HSE | 0.132 |
| SR-MMP | 0.014 | SR-p53 | 0.496 |
Similar covalent drugs
No similar covalent drugs found for this compound.