Compound information
- Natural Products
- ZC1282231
- Molecular Formula
- C18H22N4O
- Molecular Weight
- 310.179361324 g/mol
- Structure
-
- IUPAC Name
- N-(m-tolyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O/c1-15-4-2-6-17(12-15)20-18(23)22-10-8-21(9-11-22)14-16-5-3-7-19-13-16/h2-7,12-13H,8-11,14H2,1H3,(H,20,23)
- InChI Key
- ZMDVQNZFRUVOMO-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(Cc3cccnc3)CC2)c1
- Source
- ZINC000020408277
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 2.033 |
| LogS | -2.358 | LogD | 2.723 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.895 | Pgp substrate | 0.699 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.933 | Caco-2 | -4.788 |
| MDCK | -5.026 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.652 | PPB | 90.154 |
| VD | 1.073 | Fu | 0.65 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.823 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.875 | CYP2C19 substrate | 0.928 |
| CYP2C8 substrate | 0.866 | CYP2C9 inhibitor | 0.68 |
| CYP2C9 substrate | 0.302 | CYP2D6 inhibitor | 0.925 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.894 |
| CYP3A4 inhibitor | 0.718 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.819 | CL | 11.947 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.464 | Hepatotoxicity | 0.756 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.825 |
| FDAMDD | 0.565 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.102 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.646 | IGC50 | 3.157 |
| LC50FM | 2.746 | LC50DM | -1.924 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.679 | NR-Aromatase | 0.022 |
| NR-ER | 0.334 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.148 |
| SR-MMP | 0.015 | SR-p53 | 0.042 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.