Compound information
- Natural Products
- ZC794177
- Molecular Formula
- C16H18N4O
- Molecular Weight
- 282.148061196 g/mol
- Structure
-
- IUPAC Name
- 4-phenyl-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18N4O/c21-16(18-14-5-4-8-17-13-14)20-11-9-19(10-12-20)15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,18,21)
- InChI Key
- RERGRSVMRVIYMN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2ccccc2)CC1
- Source
- ZINC000039255597
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.041 |
| LogS | -2.854 | LogD | 2.421 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.291 | Pgp substrate | 0.077 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.876 | Caco-2 | -4.83 |
| MDCK | -4.962 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.058 | PPB | 90.286 |
| VD | 0.721 | Fu | 0.876 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.522 | CYP1A2 substrate | 0.654 |
| CYP2A6 substrate | 0.629 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.644 | CYP2C19 substrate | 0.649 |
| CYP2C8 substrate | 0.593 | CYP2C9 inhibitor | 0.632 |
| CYP2C9 substrate | 0.108 | CYP2D6 inhibitor | 0.489 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.204 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.927 | CL | 7.668 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.685 | Hepatotoxicity | 0.854 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.788 |
| FDAMDD | 0.192 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.661 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.082 | Respiratory Toxicity | 0.886 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.013 | IGC50 | 2.871 |
| LC50FM | 0.36 | LC50DM | -5.557 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.877 | NR-Aromatase | 0.029 |
| NR-ER | 0.655 | NR-ER-LBD | 0.319 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.629 | SR-HSE | 0.165 |
| SR-MMP | 0.101 | SR-p53 | 0.09 |
Similar covalent drugs
No similar covalent drugs found for this compound.