Compound information
- Natural Products
- ZC1975513
- Molecular Formula
- C18H19F3N4O2
- Molecular Weight
- 380.146010508 g/mol
- Structure
-
- IUPAC Name
- 4-(3-pyridylmethyl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19F3N4O2/c19-18(20,21)27-16-6-2-1-5-15(16)23-17(26)25-10-8-24(9-11-25)13-14-4-3-7-22-12-14/h1-7,12H,8-11,13H2,(H,23,26)
- InChI Key
- QEHBGYLZILDGFL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1OC(F)(F)F)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000040104276
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 3.185 |
| LogS | -2.712 | LogD | 3.38 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.962 |
| HIA | 0.956 | F20 % | 0.954 |
| F30 % | 0.969 | Caco-2 | -4.728 |
| MDCK | -4.633 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.69 | PPB | 90.811 |
| VD | 1.688 | Fu | 1.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.963 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.825 | CYP2B6 substrate | 0.801 |
| CYP2C19 inhibitor | 0.673 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.81 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.547 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.283 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.414 | CL | 10.869 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.951 | Hepatotoxicity | 0.65 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.821 |
| FDAMDD | 0.759 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.893 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.796 | IGC50 | 2.947 |
| LC50FM | 1.801 | LC50DM | -2.274 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.776 | NR-Aromatase | 0.244 |
| NR-ER | 0.316 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.123 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.196 |
| SR-MMP | 0.013 | SR-p53 | 0.14 |
Similar covalent drugs
No similar covalent drugs found for this compound.