Compound information
- Natural Products
- ZC1505892
- Molecular Formula
- C18H18FN3O2
- Molecular Weight
- 327.138305036 g/mol
- Structure
-
- IUPAC Name
- 4-benzoyl-N-(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18FN3O2/c19-15-6-8-16(9-7-15)20-18(24)22-12-10-21(11-13-22)17(23)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,24)
- InChI Key
- YBEWICFSFAPALD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1
- Source
- ZINC000006934504
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 2.223 |
| LogS | -3.239 | LogD | 2.468 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.952 | Pgp substrate | 0.883 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.895 | Caco-2 | -4.72 |
| MDCK | -5.047 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 81.417 |
| VD | 0.546 | Fu | 1.539 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.633 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.472 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.446 |
| CYP2C9 substrate | 0.963 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.915 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 0.793 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.79 | Hepatotoxicity | 0.84 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.354 |
| FDAMDD | 0.385 | Skin Sensitization | 0.775 |
| Carcinogenicity | 0.778 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.045 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.014 | IGC50 | 3.04 |
| LC50FM | -6.127 | LC50DM | -5.22 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.436 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.757 | NR-Aromatase | 0.026 |
| NR-ER | 0.698 | NR-ER-LBD | 0.377 |
| NR-PPAR-gamma | 0.234 | SR-ARE | 0.809 |
| SR-ATAD5 | 0.561 | SR-HSE | 0.122 |
| SR-MMP | 0.084 | SR-p53 | 0.087 |
Similar covalent drugs
No similar covalent drugs found for this compound.