Compound information
- Natural Products
- ZC1407266
- Molecular Formula
- C15H18F3N3O4
- Molecular Weight
- 361.124940716 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C15H18F3N3O4/c1-2-24-14(23)21-9-7-20(8-10-21)13(22)19-11-5-3-4-6-12(11)25-15(16,17)18/h3-6H,2,7-10H2,1H3,(H,19,22)
- InChI Key
- XEAFTDNWWPANQB-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)Nc2ccccc2OC(F)(F)F)CC1
- Source
- ZINC000040104294
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 | 3.49 |
| LogS | -3.877 | LogD | 3.378 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.969 |
| HIA | 0.979 | F20 % | 0.396 |
| F30 % | 0.631 | Caco-2 | -4.486 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.015 | PPB | 78.913 |
| VD | 1.849 | Fu | 1.474 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.53 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.519 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.495 | CYP2C19 substrate | 0.863 |
| CYP2C8 substrate | 0.571 | CYP2C9 inhibitor | 0.454 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.85 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.634 | CL | 5.961 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.907 | Hepatotoxicity | 0.719 |
| Mutagenicity | 0.124 | Rat Oral Acute Toxicity | 0.631 |
| FDAMDD | 0.52 | Skin Sensitization | 0.204 |
| Carcinogenicity | 0.931 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.154 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.247 | IGC50 | 2.427 |
| LC50FM | 2.79 | LC50DM | -2.938 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.505 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.729 | NR-Aromatase | 0.077 |
| NR-ER | 0.358 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.179 | SR-ARE | 0.795 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.162 |
| SR-MMP | 0.007 | SR-p53 | 0.219 |
Similar covalent drugs
No similar covalent drugs found for this compound.