Compound information
- Natural Products
- ZC2582867
- Molecular Formula
- C20H22F3N3O2
- Molecular Weight
- 393.166411604 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-methoxyphenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H22F3N3O2/c1-28-16-6-4-5-15(13-16)14-25-9-11-26(12-10-25)19(27)24-18-8-3-2-7-17(18)20(21,22)23/h2-8,13H,9-12,14H2,1H3,(H,24,27)
- InChI Key
- IYBNHZDBCUGJLY-UHFFFAOYSA-N
- SMILES
- COc1cccc(CN2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1
- Source
- ZINC000020274216
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.518 |
| LogS | -4.051 | LogD | 4.048 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.927 | Pgp substrate | 0.943 |
| HIA | 0.966 | F20 % | 0.985 |
| F30 % | 0.967 | Caco-2 | -4.687 |
| MDCK | -4.705 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.854 | PPB | 96.362 |
| VD | 2.371 | Fu | 1.889 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.338 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.458 |
| CYP2C9 substrate | 0.979 | CYP2D6 inhibitor | 0.986 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.319 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.273 | CL | 10.604 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.983 | Hepatotoxicity | 0.36 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.771 |
| FDAMDD | 0.908 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.601 | IGC50 | 3.791 |
| LC50FM | 2.686 | LC50DM | 1.694 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.526 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.638 | NR-Aromatase | 0.054 |
| NR-ER | 0.331 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.094 |
| SR-MMP | 0.022 | SR-p53 | 0.119 |
Similar covalent drugs
No similar covalent drugs found for this compound.