Compound information
- Natural Products
- ZC1781006
- Molecular Formula
- C19H20FN3O2
- Molecular Weight
- 341.1539551 g/mol
- Structure
-
- IUPAC Name
- 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20FN3O2/c1-14(24)15-6-8-16(9-7-15)22-10-12-23(13-11-22)19(25)21-18-5-3-2-4-17(18)20/h2-9H,10-13H2,1H3,(H,21,25)
- InChI Key
- FEQDUWROJWOANX-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
- Source
- ZINC000012521885
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 2.75 |
| LogS | -3.986 | LogD | 3.008 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.968 | Pgp substrate | 0.832 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.973 | Caco-2 | -4.524 |
| MDCK | -4.737 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 89.366 |
| VD | 1.004 | Fu | 1.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.215 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.585 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.467 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.693 |
| CYP2C9 substrate | 0.882 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.648 |
| CYP3A4 inhibitor | 0.111 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.791 | CL | 1.682 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.196 | Hepatotoxicity | 0.571 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.706 |
| FDAMDD | 0.41 | Skin Sensitization | 0.787 |
| Carcinogenicity | 0.693 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.15 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.012 | IGC50 | 3.055 |
| LC50FM | -3.11 | LC50DM | -5.192 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.512 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.751 | NR-Aromatase | 0.024 |
| NR-ER | 0.702 | NR-ER-LBD | 0.5 |
| NR-PPAR-gamma | 0.411 | SR-ARE | 0.858 |
| SR-ATAD5 | 0.751 | SR-HSE | 0.112 |
| SR-MMP | 0.121 | SR-p53 | 0.523 |
Similar covalent drugs
No similar covalent drugs found for this compound.