Compound information
- Natural Products
- ZC809444
- Molecular Formula
- C17H20N4O
- Molecular Weight
- 296.16371126 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O/c22-17(19-16-6-2-1-3-7-16)21-11-9-20(10-12-21)14-15-5-4-8-18-13-15/h1-8,13H,9-12,14H2,(H,19,22)
- InChI Key
- XWYVHQOTIYGBQH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000024031685
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.386 |
| LogS | -1.97 | LogD | 2.131 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.131 | Pgp substrate | 0.862 |
| HIA | 0.762 | F20 % | 0.978 |
| F30 % | 0.877 | Caco-2 | -4.796 |
| MDCK | -5.028 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.538 | PPB | 52.117 |
| VD | 1.016 | Fu | 0.583 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.119 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.83 | CYP2B6 substrate | 0.754 |
| CYP2C19 inhibitor | 0.738 | CYP2C19 substrate | 0.706 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.786 |
| CYP2C9 substrate | 0.432 | CYP2D6 inhibitor | 0.873 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.891 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.864 | CL | 12.064 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.315 | Hepatotoxicity | 0.486 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.797 |
| FDAMDD | 0.341 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.311 | IGC50 | 3.021 |
| LC50FM | 2.121 | LC50DM | -3.021 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.376 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.639 | NR-Aromatase | 0.02 |
| NR-ER | 0.346 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.788 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.183 |
| SR-MMP | 0.012 | SR-p53 | 0.043 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.