Compound information
- Natural Products
- ZC1157671
- Molecular Formula
- C17H20N4O
- Molecular Weight
- 296.16371126 g/mol
- Structure
-
- IUPAC Name
- N-(p-tolyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O/c1-14-5-7-15(8-6-14)19-17(22)21-12-10-20(11-13-21)16-4-2-3-9-18-16/h2-9H,10-13H2,1H3,(H,19,22)
- InChI Key
- BICBSDHCADVBOF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1
- Source
- ZINC000100432993
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 | 3.148 |
| LogS | -3.938 | LogD | 3.061 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.792 | Pgp substrate | 0.949 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.954 | Caco-2 | -4.723 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 93.298 |
| VD | 0.693 | Fu | 1.354 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.411 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.536 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.701 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.772 |
| CYP2C9 substrate | 0.959 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.715 | CL | 4.199 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.269 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.698 |
| FDAMDD | 0.458 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.897 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.044 | Respiratory Toxicity | 0.858 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.239 | IGC50 | 3.173 |
| LC50FM | 0.406 | LC50DM | -5.485 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.332 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.84 | NR-Aromatase | 0.031 |
| NR-ER | 0.634 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.259 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.634 | SR-HSE | 0.12 |
| SR-MMP | 0.183 | SR-p53 | 0.351 |
Similar covalent drugs
No similar covalent drugs found for this compound.