Compound information
- Natural Products
- ZC1441319
- Molecular Formula
- C17H18F3N5O
- Molecular Weight
- 365.146344856 g/mol
- Structure
-
- IUPAC Name
- 4-(4-pyridylmethyl)-N-[6-(trifluoromethyl)-3-pyridyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18F3N5O/c18-17(19,20)15-2-1-14(11-22-15)23-16(26)25-9-7-24(8-10-25)12-13-3-5-21-6-4-13/h1-6,11H,7-10,12H2,(H,23,26)
- InChI Key
- ZGTSADOKNQVHKJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(C(F)(F)F)nc1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000132580096
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.893 |
| LogS | -2.771 | LogD | 2.355 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.718 | Pgp substrate | 0.97 |
| HIA | 0.965 | F20 % | 0.985 |
| F30 % | 0.979 | Caco-2 | -4.793 |
| MDCK | -4.686 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.706 | PPB | 60.895 |
| VD | 1.362 | Fu | 0.815 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.616 | CYP1A2 substrate | 0.689 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.856 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.957 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.873 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.768 |
| CYP3A4 inhibitor | 0.122 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.327 | CL | 11.133 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.376 | Hepatotoxicity | 0.538 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.892 |
| FDAMDD | 0.772 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.058 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.734 | IGC50 | 2.625 |
| LC50FM | -6.026 | LC50DM | -2.281 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.412 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.623 | NR-Aromatase | 0.384 |
| NR-ER | 0.319 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.164 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.179 |
| SR-MMP | 0.033 | SR-p53 | 0.272 |
Similar covalent drugs
No similar covalent drugs found for this compound.