Compound information
- Natural Products
- ZC1874173
- Molecular Formula
- C20H23N3O3
- Molecular Weight
- 353.173941596 g/mol
- Structure
-
- IUPAC Name
- 4-(4-acetylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H23N3O3/c1-15(24)16-3-7-18(8-4-16)22-11-13-23(14-12-22)20(25)21-17-5-9-19(26-2)10-6-17/h3-10H,11-14H2,1-2H3,(H,21,25)
- InChI Key
- RXQANZKCDOPWLI-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
- Source
- ZINC000017073178
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 2.574 |
| LogS | -4.061 | LogD | 2.882 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.878 | Pgp substrate | 0.945 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.834 | Caco-2 | -4.63 |
| MDCK | -4.779 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 88.565 |
| VD | 1.031 | Fu | 1.616 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.125 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.536 | CYP2B6 substrate | 0.572 |
| CYP2C19 inhibitor | 0.304 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.637 |
| CYP2C9 substrate | 0.936 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.613 |
| CYP3A4 inhibitor | 0.155 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.834 | CL | 4.187 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.457 | Hepatotoxicity | 0.552 |
| Mutagenicity | 0.075 | Rat Oral Acute Toxicity | 0.582 |
| FDAMDD | 0.557 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.743 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.041 | Respiratory Toxicity | 0.196 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.021 | IGC50 | 3.522 |
| LC50FM | -5.18 | LC50DM | -6.977 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.634 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.713 | NR-Aromatase | 0.031 |
| NR-ER | 0.764 | NR-ER-LBD | 0.522 |
| NR-PPAR-gamma | 0.388 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.814 | SR-HSE | 0.127 |
| SR-MMP | 0.253 | SR-p53 | 0.708 |
Similar covalent drugs
No similar covalent drugs found for this compound.