Compound information
- Natural Products
- ZC1237022
- Molecular Formula
- C16H16F2N4O
- Molecular Weight
- 318.129217572 g/mol
- Structure
-
- IUPAC Name
- 4-(2,5-difluorophenyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H16F2N4O/c17-12-3-4-14(18)15(10-12)21-6-8-22(9-7-21)16(23)20-13-2-1-5-19-11-13/h1-5,10-11H,6-9H2,(H,20,23)
- InChI Key
- YBBIFHXMQHFZAG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2cc(F)ccc2F)CC1
- Source
- ZINC000079020982
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.648 |
| LogS | -3.261 | LogD | 2.85 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.113 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.984 | Caco-2 | -4.848 |
| MDCK | -4.943 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 91.47 |
| VD | 1.1 | Fu | 0.881 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.641 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.697 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.556 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.673 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.364 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.59 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.553 | CL | 6.722 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.899 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.333 |
| FDAMDD | 0.455 | Skin Sensitization | 0.866 |
| Carcinogenicity | 0.9 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.749 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.503 | IGC50 | 2.366 |
| LC50FM | -6.433 | LC50DM | -5.162 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.403 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.852 | NR-Aromatase | 0.086 |
| NR-ER | 0.512 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.277 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.519 | SR-HSE | 0.112 |
| SR-MMP | 0.078 | SR-p53 | 0.088 |
Similar covalent drugs
No similar covalent drugs found for this compound.