Compound information
- Natural Products
- ZC1776627
- Molecular Formula
- C19H23N3O2
- Molecular Weight
- 325.179026976 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methoxyphenyl)-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O2/c1-15-7-9-16(10-8-15)20-19(23)22-13-11-21(12-14-22)17-5-3-4-6-18(17)24-2/h3-10H,11-14H2,1-2H3,(H,20,23)
- InChI Key
- RXBUSNSKYQGGJY-UHFFFAOYSA-N
- SMILES
- COc1ccccc1N1CCN(C(=O)Nc2ccc(C)cc2)CC1
- Source
- ZINC000000112374
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.69 |
| LogS | -4.479 | LogD | 3.429 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.98 | Pgp substrate | 0.976 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.947 | Caco-2 | -4.671 |
| MDCK | -4.732 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 97.52 |
| VD | 0.851 | Fu | 1.557 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.105 | CYP1A2 substrate | 0.732 |
| CYP2A6 substrate | 0.585 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.819 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.82 | CYP2C9 inhibitor | 0.92 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.907 |
| CYP3A4 inhibitor | 0.712 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.668 | CL | 7.853 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.929 | Hepatotoxicity | 0.934 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.421 |
| FDAMDD | 0.331 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.958 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.331 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.158 | IGC50 | 3.866 |
| LC50FM | 1.884 | LC50DM | -5.246 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.411 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.85 | NR-Aromatase | 0.072 |
| NR-ER | 0.549 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.255 | SR-ARE | 0.847 |
| SR-ATAD5 | 0.6 | SR-HSE | 0.105 |
| SR-MMP | 0.341 | SR-p53 | 0.512 |
Similar covalent drugs
No similar covalent drugs found for this compound.