Compound information
- Natural Products
- ZC1293059
- Molecular Formula
- C18H22N4O
- Molecular Weight
- 310.179361324 g/mol
- Structure
-
- IUPAC Name
- N-(p-tolyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O/c1-15-4-6-17(7-5-15)20-18(23)22-11-9-21(10-12-22)14-16-3-2-8-19-13-16/h2-8,13H,9-12,14H2,1H3,(H,20,23)
- InChI Key
- LAOCMZPXJCNUQQ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1
- Source
- ZINC000020367785
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 | 1.964 |
| LogS | -2.568 | LogD | 2.433 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.928 | Pgp substrate | 0.771 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.955 | Caco-2 | -4.771 |
| MDCK | -4.909 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.267 | PPB | 80.727 |
| VD | 0.97 | Fu | 0.58 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.838 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.737 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.88 | CYP2C9 inhibitor | 0.767 |
| CYP2C9 substrate | 0.927 | CYP2D6 inhibitor | 0.831 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.875 |
| CYP3A4 inhibitor | 0.176 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.645 | CL | 12.627 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.166 | Hepatotoxicity | 0.584 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.813 |
| FDAMDD | 0.482 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.158 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.9 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.694 | IGC50 | 3.074 |
| LC50FM | 1.418 | LC50DM | -3.993 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.378 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.785 | NR-Aromatase | 0.026 |
| NR-ER | 0.345 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.157 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.154 |
| SR-MMP | 0.019 | SR-p53 | 0.062 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.