Compound information
- Natural Products
- ZC1277857
- Molecular Formula
- C16H17FN4O
- Molecular Weight
- 300.138639384 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H17FN4O/c17-13-4-3-5-14(12-13)19-16(22)21-10-8-20(9-11-21)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,19,22)
- InChI Key
- WVLRESJNSPOMBE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2ccccn2)CC1
- Source
- ZINC000000235805
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 | 2.876 |
| LogS | -3.738 | LogD | 3.132 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.815 | Pgp substrate | 0.647 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.983 | Caco-2 | -4.78 |
| MDCK | -4.919 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 96.514 |
| VD | 0.843 | Fu | 1.334 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.877 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.592 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.788 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.621 |
| CYP2C9 substrate | 0.841 | CYP2D6 inhibitor | 0.542 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.675 | CL | 4.101 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.845 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.551 |
| FDAMDD | 0.293 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.85 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.089 | IGC50 | 2.573 |
| LC50FM | -0.725 | LC50DM | -3.601 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.321 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.804 | NR-Aromatase | 0.029 |
| NR-ER | 0.612 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.265 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.601 | SR-HSE | 0.113 |
| SR-MMP | 0.12 | SR-p53 | 0.09 |
Similar covalent drugs
No similar covalent drugs found for this compound.