Compound information
- Natural Products
- ZC460147
- Molecular Formula
- C13H14F3N3O
- Molecular Weight
- 285.108896728 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C13H14F3N3O/c1-2-12(20)19-7-5-18(6-8-19)11-4-3-10(9-17-11)13(14,15)16/h2-4,9H,1,5-8H2
- InChI Key
- VHRPHFOGWQYPNC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
- Source
- ZINC001772718363
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.44 Å2 | LogP | 2.296 |
| LogS | -3.082 | LogD | 2.982 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.576 | Pgp substrate | 0.531 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.975 | Caco-2 | -4.5 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.888 | PPB | 82.075 |
| VD | 1.567 | Fu | 1.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.798 | CYP1A2 substrate | 0.393 |
| CYP2A6 substrate | 0.583 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.604 | CYP2C19 substrate | 0.722 |
| CYP2C8 substrate | 0.485 | CYP2C9 inhibitor | 0.165 |
| CYP2C9 substrate | 0.9 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.881 | CYP2E1 substrate | 0.395 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.159 | CL | 4.887 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.769 |
| FDAMDD | 0.9 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.618 | Eye Corrosion | 0.937 |
| Eye Irritation | 0.897 | Respiratory Toxicity | 0.87 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.664 | IGC50 | 3.047 |
| LC50FM | -1.934 | LC50DM | 1.483 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.293 | NR-AR-LBD | 0.506 |
| NR-AhR | 0.142 | NR-Aromatase | 0.029 |
| NR-ER | 0.458 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.756 | SR-ARE | 0.841 |
| SR-ATAD5 | 0.652 | SR-HSE | 0.405 |
| SR-MMP | 0.026 | SR-p53 | 0.794 |
Similar covalent drugs
No similar covalent drugs found for this compound.