Compound information
- Natural Products
- ZC421570
- Molecular Formula
- C13H15F3N4O2
- Molecular Weight
- 316.11471038 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H15F3N4O2/c14-13(15,16)8-11(21)19-4-6-20(7-5-19)12(22)18-10-2-1-3-17-9-10/h1-3,9H,4-8H2,(H,18,22)
- InChI Key
- HCSWGTCXSYDCDT-UHFFFAOYSA-N
- SMILES
- O=C(CC(F)(F)F)N1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000058213219
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 0.739 |
| LogS | -1.323 | LogD | 1.099 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.984 |
| HIA | 0.895 | F20 % | 0.841 |
| F30 % | 0.331 | Caco-2 | -4.709 |
| MDCK | -4.779 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.7 | PPB | 52.95 |
| VD | 0.584 | Fu | 0.379 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.565 |
| CYP2A6 substrate | 0.653 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.226 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.081 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.784 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.123 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.774 | CL | 5.127 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.874 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.775 |
| FDAMDD | 0.809 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.924 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.291 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.248 | IGC50 | 1.877 |
| LC50FM | -8.659 | LC50DM | -2.574 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.279 | NR-Aromatase | 0.025 |
| NR-ER | 0.324 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.582 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.09 |
| SR-MMP | 0.008 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.