Compound information
- Natural Products
- ZC1886425
- Molecular Formula
- C18H19F3N4O
- Molecular Weight
- 364.151095888 g/mol
- Structure
-
- IUPAC Name
- 4-(3-pyridylmethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19F3N4O/c19-18(20,21)15-3-5-16(6-4-15)23-17(26)25-10-8-24(9-11-25)13-14-2-1-7-22-12-14/h1-7,12H,8-11,13H2,(H,23,26)
- InChI Key
- QTTZDWZAQDDXQX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000040097858
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.523 |
| LogS | -3.005 | LogD | 3.305 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.927 | Pgp substrate | 0.947 |
| HIA | 0.963 | F20 % | 0.986 |
| F30 % | 0.978 | Caco-2 | -4.764 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.441 | PPB | 85.38 |
| VD | 1.737 | Fu | 0.851 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.549 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.908 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.84 |
| CYP2C9 substrate | 0.832 | CYP2D6 inhibitor | 0.822 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.678 |
| CYP3A4 inhibitor | 0.084 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.21 | CL | 12.402 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.928 | Hepatotoxicity | 0.694 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.885 |
| FDAMDD | 0.823 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.877 | IGC50 | 3.268 |
| LC50FM | -2.478 | LC50DM | -1.687 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.447 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.751 | NR-Aromatase | 0.214 |
| NR-ER | 0.325 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.406 | SR-HSE | 0.141 |
| SR-MMP | 0.033 | SR-p53 | 0.268 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.