Compound information
- Natural Products
- ZC617440
- Molecular Formula
- C12H16F2N4O
- Molecular Weight
- 270.129217572 g/mol
- Structure
-
- IUPAC Name
- 4-(2,2-difluoroethyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C12H16F2N4O/c13-11(14)9-17-4-6-18(7-5-17)12(19)16-10-2-1-3-15-8-10/h1-3,8,11H,4-7,9H2,(H,16,19)
- InChI Key
- DWPJMGIDFXRAEL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(CC(F)F)CC1
- Source
- ZINC000057987243
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 0.714 |
| LogS | -0.666 | LogD | 1.124 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.872 |
| HIA | 0.96 | F20 % | 0.987 |
| F30 % | 0.876 | Caco-2 | -4.722 |
| MDCK | -4.903 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.895 | PPB | 47.666 |
| VD | 0.705 | Fu | 0.099 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.039 | CYP1A2 substrate | 0.558 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.24 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.622 | CYP2C9 inhibitor | 0.062 |
| CYP2C9 substrate | 0.827 | CYP2D6 inhibitor | 0.185 |
| CYP2D6 substrate | 0.929 | CYP2E1 substrate | 0.76 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.595 | CL | 9.689 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.694 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.873 |
| FDAMDD | 0.421 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.524 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.891 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.257 | IGC50 | 1.875 |
| LC50FM | 0.554 | LC50DM | -2.184 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.386 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.03 | NR-Aromatase | 0.021 |
| NR-ER | 0.275 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.215 |
| SR-ATAD5 | 0.312 | SR-HSE | 0.086 |
| SR-MMP | 0.008 | SR-p53 | 0.038 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.