Compound information
- Natural Products
- ZC1708294
- Molecular Formula
- C18H20FN3O
- Molecular Weight
- 313.15904048 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O/c19-16-7-4-8-17(13-16)20-18(23)22-11-9-21(10-12-22)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,23)
- InChI Key
- VGCXQKVGQUIPOG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000020522530
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 | 3.099 |
| LogS | -3.425 | LogD | 3.802 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.98 | Pgp substrate | 0.811 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.978 | Caco-2 | -4.765 |
| MDCK | -4.897 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.607 | PPB | 96.483 |
| VD | 1.572 | Fu | 0.965 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.93 |
| CYP2C8 substrate | 0.847 | CYP2C9 inhibitor | 0.548 |
| CYP2C9 substrate | 0.719 | CYP2D6 inhibitor | 0.98 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.87 |
| CYP3A4 inhibitor | 0.082 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.38 | CL | 10.364 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.978 | Hepatotoxicity | 0.895 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.786 |
| FDAMDD | 0.483 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.504 | IGC50 | 3.509 |
| LC50FM | 2.862 | LC50DM | -0.564 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.441 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.597 | NR-Aromatase | 0.02 |
| NR-ER | 0.349 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.176 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.356 | SR-HSE | 0.106 |
| SR-MMP | 0.02 | SR-p53 | 0.042 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.