Compound information
- Natural Products
- ZC900252
- Molecular Formula
- C17H20N4O2
- Molecular Weight
- 312.15862588 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methoxyphenyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O2/c1-23-16-7-3-2-6-15(16)20-9-11-21(12-10-20)17(22)19-14-5-4-8-18-13-14/h2-8,13H,9-12H2,1H3,(H,19,22)
- InChI Key
- VZQITCLYYRKJPP-UHFFFAOYSA-N
- SMILES
- COc1ccccc1N1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000009155171
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 2.139 |
| LogS | -2.973 | LogD | 2.448 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.147 | Pgp substrate | 0.296 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.865 | Caco-2 | -4.73 |
| MDCK | -5.062 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.095 | PPB | 91.628 |
| VD | 0.8 | Fu | 0.896 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.825 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.62 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.676 | CYP2C19 substrate | 0.669 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.93 |
| CYP2C9 substrate | 0.523 | CYP2D6 inhibitor | 0.113 |
| CYP2D6 substrate | 0.964 | CYP2E1 substrate | 0.929 |
| CYP3A4 inhibitor | 0.7 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.88 | CL | 8.002 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.811 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.781 |
| FDAMDD | 0.268 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.753 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.839 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.182 | IGC50 | 2.488 |
| LC50FM | -0.164 | LC50DM | -6.052 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.306 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.868 | NR-Aromatase | 0.047 |
| NR-ER | 0.533 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.221 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.611 | SR-HSE | 0.12 |
| SR-MMP | 0.118 | SR-p53 | 0.196 |
Similar covalent drugs
No similar covalent drugs found for this compound.