Compound information
- Natural Products
- ZC1773134
- Molecular Formula
- C19H20FN3O2
- Molecular Weight
- 341.1539551 g/mol
- Structure
-
- IUPAC Name
- 4-(4-acetylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20FN3O2/c1-14(24)15-5-7-18(8-6-15)22-9-11-23(12-10-22)19(25)21-17-4-2-3-16(20)13-17/h2-8,13H,9-12H2,1H3,(H,21,25)
- InChI Key
- DDSCDRPIQTZDHR-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1
- Source
- ZINC000002858152
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 | 2.887 |
| LogS | -3.918 | LogD | 3.322 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.81 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.977 | Caco-2 | -4.664 |
| MDCK | -4.796 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.058 | PPB | 96.672 |
| VD | 1.155 | Fu | 1.711 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.435 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.66 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.607 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.402 |
| CYP2C9 substrate | 0.437 | CYP2D6 inhibitor | 0.203 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.942 |
| CYP3A4 inhibitor | 0.251 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.75 | CL | 2.242 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.61 | Hepatotoxicity | 0.845 |
| Mutagenicity | 0.178 | Rat Oral Acute Toxicity | 0.471 |
| FDAMDD | 0.603 | Skin Sensitization | 0.904 |
| Carcinogenicity | 0.925 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.061 | Respiratory Toxicity | 0.22 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.084 | IGC50 | 3.055 |
| LC50FM | -4.207 | LC50DM | -4.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.471 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.803 | NR-Aromatase | 0.027 |
| NR-ER | 0.73 | NR-ER-LBD | 0.451 |
| NR-PPAR-gamma | 0.426 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.753 | SR-HSE | 0.101 |
| SR-MMP | 0.162 | SR-p53 | 0.513 |
Similar covalent drugs
No similar covalent drugs found for this compound.