Compound information
- Natural Products
- ZC1156641
- Molecular Formula
- C17H20N4O
- Molecular Weight
- 296.16371126 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O/c1-14-6-2-3-7-15(14)19-17(22)21-12-10-20(11-13-21)16-8-4-5-9-18-16/h2-9H,10-13H2,1H3,(H,19,22)
- InChI Key
- XFXCTRVGCSZMSL-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2ccccn2)CC1
- Source
- ZINC000002380354
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 | 2.815 |
| LogS | -3.75 | LogD | 2.695 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.187 | Pgp substrate | 0.824 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.933 | Caco-2 | -4.584 |
| MDCK | -4.974 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 91.745 |
| VD | 0.7 | Fu | 1.403 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.695 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.55 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.56 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.406 |
| CYP2C9 substrate | 0.829 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.933 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.759 | CL | 3.489 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.073 | Hepatotoxicity | 0.785 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.787 |
| FDAMDD | 0.215 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.781 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.894 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.037 | IGC50 | 2.67 |
| LC50FM | 1.754 | LC50DM | -4.227 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.332 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.745 | NR-Aromatase | 0.026 |
| NR-ER | 0.54 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.25 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.586 | SR-HSE | 0.134 |
| SR-MMP | 0.07 | SR-p53 | 0.098 |
Similar covalent drugs
No similar covalent drugs found for this compound.