Compound information
- Natural Products
- ZC1929521
- Molecular Formula
- C16H16ClFN4O
- Molecular Weight
- 334.099667032 g/mol
- Structure
-
- IUPAC Name
- 4-(3-chloro-2-pyridyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H16ClFN4O/c17-12-4-3-7-19-15(12)21-8-10-22(11-9-21)16(23)20-14-6-2-1-5-13(14)18/h1-7H,8-11H2,(H,20,23)
- InChI Key
- UAYGMOLMLSKLSX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ncccc2Cl)CC1
- Source
- ZINC000058005524
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 | 3.486 |
| LogS | -4.531 | LogD | 3.155 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.113 | Pgp substrate | 0.223 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.977 | Caco-2 | -4.657 |
| MDCK | -4.634 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 94.85 |
| VD | 1.287 | Fu | 1.542 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.828 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.711 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.899 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.77 |
| CYP3A4 inhibitor | 0.138 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.514 | CL | 2.818 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.618 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.701 |
| FDAMDD | 0.348 | Skin Sensitization | 0.854 |
| Carcinogenicity | 0.713 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.672 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.154 | IGC50 | 2.801 |
| LC50FM | -1.976 | LC50DM | -4.44 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.489 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.754 | NR-Aromatase | 0.048 |
| NR-ER | 0.48 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.298 | SR-ARE | 0.844 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.166 |
| SR-MMP | 0.085 | SR-p53 | 0.239 |
Similar covalent drugs
No similar covalent drugs found for this compound.