Compound information
- Natural Products
- ZC1715032
- Molecular Formula
- C18H20FN3O
- Molecular Weight
- 313.15904048 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-fluorophenyl)methyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O/c19-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)18(23)20-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,20,23)
- InChI Key
- IZJOFRQXAPRFNS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1
- Source
- ZINC000020523297
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.997 |
| LogS | -3.406 | LogD | 3.523 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.82 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.978 | Caco-2 | -4.754 |
| MDCK | -4.932 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.477 | PPB | 85.685 |
| VD | 1.429 | Fu | 0.909 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.905 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.868 | CYP2C9 inhibitor | 0.66 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.925 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.896 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.237 | CL | 10.658 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.969 | Hepatotoxicity | 0.715 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.776 |
| FDAMDD | 0.489 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.863 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.436 | IGC50 | 3.538 |
| LC50FM | 2.019 | LC50DM | -1.174 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.433 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.599 | NR-Aromatase | 0.02 |
| NR-ER | 0.351 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.171 | SR-ARE | 0.858 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.121 |
| SR-MMP | 0.023 | SR-p53 | 0.049 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.