Compound information
- Natural Products
- ZC1149264
- Molecular Formula
- C17H20N4O
- Molecular Weight
- 296.16371126 g/mol
- Structure
-
- IUPAC Name
- N-(m-tolyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O/c1-14-5-4-6-15(13-14)19-17(22)21-11-9-20(10-12-21)16-7-2-3-8-18-16/h2-8,13H,9-12H2,1H3,(H,19,22)
- InChI Key
- SEFWNJGIVUDBQG-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3ccccn3)CC2)c1
- Source
- ZINC000018172794
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 3.195 |
| LogS | -3.793 | LogD | 3.264 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.645 | Pgp substrate | 0.685 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.943 | Caco-2 | -4.738 |
| MDCK | -4.903 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 97.689 |
| VD | 0.68 | Fu | 1.334 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.575 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.62 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.791 | CYP2C9 inhibitor | 0.669 |
| CYP2C9 substrate | 0.733 | CYP2D6 inhibitor | 0.351 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.984 |
| CYP3A4 inhibitor | 0.141 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.817 | CL | 4.109 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.636 | Hepatotoxicity | 0.926 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.618 |
| FDAMDD | 0.472 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.861 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.048 | Respiratory Toxicity | 0.924 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.145 | IGC50 | 3.219 |
| LC50FM | 2.058 | LC50DM | -3.492 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.311 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.809 | NR-Aromatase | 0.028 |
| NR-ER | 0.589 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.243 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.117 |
| SR-MMP | 0.123 | SR-p53 | 0.092 |
Similar covalent drugs
No similar covalent drugs found for this compound.