Compound information
- Natural Products
- ZC2011997
- Molecular Formula
- C20H21F3N4O3
- Molecular Weight
- 422.156575192 g/mol
- Structure
-
- IUPAC Name
- N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C20H21F3N4O3/c21-20(22,23)30-17-8-6-15(7-9-17)25-18(28)14-24-19(29)27-12-10-26(11-13-27)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,24,29)(H,25,28)
- InChI Key
- PCQWLQXOIUJQJP-UHFFFAOYSA-N
- SMILES
- O=C(CNC(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(OC(F)(F)F)cc1
- Source
- ZINC000072401925
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 | 3.681 |
| LogS | -4.053 | LogD | 3.579 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.996 |
| HIA | 0.977 | F20 % | 0.987 |
| F30 % | 0.261 | Caco-2 | -4.935 |
| MDCK | -5.012 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 96.802 |
| VD | 1.062 | Fu | 2.141 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.032 | CYP1A2 substrate | 0.65 |
| CYP2A6 substrate | 0.558 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.832 | CYP2C19 substrate | 0.93 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.576 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.891 |
| CYP3A4 inhibitor | 0.118 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.466 | CL | 6.646 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.948 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.179 |
| FDAMDD | 0.627 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.881 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.182 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.018 | IGC50 | 3.8 |
| LC50FM | -4.302 | LC50DM | -8.593 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.606 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.637 | NR-Aromatase | 0.064 |
| NR-ER | 0.742 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.32 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.634 | SR-HSE | 0.125 |
| SR-MMP | 0.169 | SR-p53 | 0.687 |
Similar covalent drugs
No similar covalent drugs found for this compound.