Compound information
- Natural Products
- ZC2013027
- Molecular Formula
- C20H21F3N4O3
- Molecular Weight
- 422.156575192 g/mol
- Structure
-
- IUPAC Name
- N-[2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C20H21F3N4O3/c21-20(22,23)30-17-9-5-4-8-16(17)25-18(28)14-24-19(29)27-12-10-26(11-13-27)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,24,29)(H,25,28)
- InChI Key
- DWLLUEWDUAMBFT-UHFFFAOYSA-N
- SMILES
- O=C(CNC(=O)N1CCN(c2ccccc2)CC1)Nc1ccccc1OC(F)(F)F
- Source
- ZINC000072401841
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 73.91 Å2 | LogP | 3.551 |
| LogS | -3.994 | LogD | 3.522 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.996 |
| HIA | 0.975 | F20 % | 0.987 |
| F30 % | 0.386 | Caco-2 | -4.882 |
| MDCK | -4.88 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 98.196 |
| VD | 1.189 | Fu | 2.129 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.141 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.573 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.849 | CYP2C19 substrate | 0.917 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.789 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.868 |
| CYP3A4 inhibitor | 0.273 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.547 | CL | 6.263 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.894 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.311 |
| FDAMDD | 0.55 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.223 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.134 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.073 | IGC50 | 3.625 |
| LC50FM | -1.127 | LC50DM | -7.353 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.59 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.712 | NR-Aromatase | 0.04 |
| NR-ER | 0.637 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.492 | SR-HSE | 0.137 |
| SR-MMP | 0.068 | SR-p53 | 0.593 |
Similar covalent drugs
No similar covalent drugs found for this compound.