Compound information
- Natural Products
- ZC1187255
- Molecular Formula
- C17H20N4O
- Molecular Weight
- 296.16371126 g/mol
- Structure
-
- IUPAC Name
- 4-(m-tolyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O/c1-14-4-2-6-16(12-14)20-8-10-21(11-9-20)17(22)19-15-5-3-7-18-13-15/h2-7,12-13H,8-11H2,1H3,(H,19,22)
- InChI Key
- OUCYUFKNEFTYSP-UHFFFAOYSA-N
- SMILES
- Cc1cccc(N2CCN(C(=O)Nc3cccnc3)CC2)c1
- Source
- ZINC000009368419
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 | 2.572 |
| LogS | -3.107 | LogD | 2.805 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.963 | Pgp substrate | 0.077 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.926 | Caco-2 | -4.803 |
| MDCK | -5.177 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.09 | PPB | 95.023 |
| VD | 0.724 | Fu | 0.928 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.158 | CYP1A2 substrate | 0.798 |
| CYP2A6 substrate | 0.662 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.822 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.776 | CYP2C9 inhibitor | 0.376 |
| CYP2C9 substrate | 0.167 | CYP2D6 inhibitor | 0.476 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.862 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.916 | CL | 6.651 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.63 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.673 |
| FDAMDD | 0.511 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.871 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.808 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.382 | IGC50 | 3.221 |
| LC50FM | 0.513 | LC50DM | -5.077 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.278 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.877 | NR-Aromatase | 0.033 |
| NR-ER | 0.596 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.247 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.631 | SR-HSE | 0.121 |
| SR-MMP | 0.093 | SR-p53 | 0.075 |
Similar covalent drugs
No similar covalent drugs found for this compound.