Compound information
- Natural Products
- ZC1291234
- Molecular Formula
- C16H17FN4O
- Molecular Weight
- 300.138639384 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H17FN4O/c17-13-4-6-14(7-5-13)19-16(22)21-11-9-20(10-12-21)15-3-1-2-8-18-15/h1-8H,9-12H2,(H,19,22)
- InChI Key
- UBNTUCHRKBCPOS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(c2ccccn2)CC1
- Source
- ZINC000018175153
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.798 |
| LogS | -3.823 | LogD | 2.841 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.884 | Pgp substrate | 0.841 |
| HIA | 0.964 | F20 % | 0.995 |
| F30 % | 0.98 | Caco-2 | -4.766 |
| MDCK | -4.883 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 89.616 |
| VD | 0.804 | Fu | 1.308 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.835 | CYP1A2 substrate | 0.721 |
| CYP2A6 substrate | 0.525 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.663 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.68 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.102 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.533 | CL | 4.32 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.769 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.652 |
| FDAMDD | 0.275 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.921 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.031 | Respiratory Toxicity | 0.907 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.079 | IGC50 | 2.724 |
| LC50FM | -2.981 | LC50DM | -4.722 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.351 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.831 | NR-Aromatase | 0.034 |
| NR-ER | 0.652 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.27 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.621 | SR-HSE | 0.119 |
| SR-MMP | 0.181 | SR-p53 | 0.411 |
Similar covalent drugs
No similar covalent drugs found for this compound.