Compound information
- Natural Products
- ZC634298
- Molecular Formula
- C14H19N3O3
- Molecular Weight
- 277.142641468 g/mol
- Structure
-
- IUPAC Name
- 4-acetyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H19N3O3/c1-11(18)16-7-9-17(10-8-16)14(19)15-12-3-5-13(20-2)6-4-12/h3-6H,7-10H2,1-2H3,(H,15,19)
- InChI Key
- SXCMJXHXXQRLRQ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(C(C)=O)CC2)cc1
- Source
- ZINC000019923727
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 0.681 |
| LogS | -1.86 | LogD | 0.928 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.579 | Pgp substrate | 0.571 |
| HIA | 0.935 | F20 % | 0.984 |
| F30 % | 0.383 | Caco-2 | -4.702 |
| MDCK | -5.054 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.224 | PPB | 71.851 |
| VD | 0.736 | Fu | 0.458 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.022 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.715 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.087 | CYP2C19 substrate | 0.696 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.057 |
| CYP2C9 substrate | 0.968 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.804 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.843 | CL | 5.511 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.55 |
| Mutagenicity | 0.083 | Rat Oral Acute Toxicity | 0.49 |
| FDAMDD | 0.231 | Skin Sensitization | 0.87 |
| Carcinogenicity | 0.623 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.019 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.156 | IGC50 | 1.981 |
| LC50FM | -5.95 | LC50DM | -6.362 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.396 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.653 | NR-Aromatase | 0.023 |
| NR-ER | 0.449 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.159 | SR-ARE | 0.383 |
| SR-ATAD5 | 0.481 | SR-HSE | 0.088 |
| SR-MMP | 0.009 | SR-p53 | 0.075 |
Similar covalent drugs
No similar covalent drugs found for this compound.