Compound information
- Natural Products
- ZC1247481
- Molecular Formula
- C18H22N4O
- Molecular Weight
- 310.179361324 g/mol
- Structure
-
- IUPAC Name
- 4-(o-tolylmethyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O/c1-15-5-2-3-6-16(15)14-21-9-11-22(12-10-21)18(23)20-17-7-4-8-19-13-17/h2-8,13H,9-12,14H2,1H3,(H,20,23)
- InChI Key
- QMINYKHOZJMLHY-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1CN1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000053250061
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 | 2.2 |
| LogS | -2.546 | LogD | 2.496 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.532 | Pgp substrate | 0.585 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.956 | Caco-2 | -4.853 |
| MDCK | -5.122 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.47 | PPB | 80.227 |
| VD | 0.969 | Fu | 0.832 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.08 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.838 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.715 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.443 |
| CYP2C9 substrate | 0.936 | CYP2D6 inhibitor | 0.865 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.945 |
| CYP3A4 inhibitor | 0.09 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.698 | CL | 11.606 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.641 | Hepatotoxicity | 0.484 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.812 |
| FDAMDD | 0.308 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.381 | IGC50 | 3.144 |
| LC50FM | 2.477 | LC50DM | -2.117 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.775 | NR-Aromatase | 0.023 |
| NR-ER | 0.359 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.792 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.136 |
| SR-MMP | 0.014 | SR-p53 | 0.056 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.