Compound information
- Natural Products
- ZC1725933
- Molecular Formula
- C17H18FN3O
- Molecular Weight
- 299.143390416 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18FN3O/c18-14-5-4-6-15(13-14)19-17(22)21-11-9-20(10-12-21)16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,19,22)
- InChI Key
- YJEQTXQISHNKLV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2)CC1
- Source
- ZINC000006700403
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.388 |
| LogS | -4.079 | LogD | 3.687 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.626 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.982 | Caco-2 | -4.851 |
| MDCK | -4.872 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 98.407 |
| VD | 1.003 | Fu | 1.578 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.361 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.633 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.865 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.35 |
| CYP2C9 substrate | 0.548 | CYP2D6 inhibitor | 0.654 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.143 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.76 | CL | 6.003 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.982 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.374 |
| FDAMDD | 0.325 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.869 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.074 | Respiratory Toxicity | 0.692 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.234 | IGC50 | 3.557 |
| LC50FM | 1.162 | LC50DM | -3.097 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.327 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.826 | NR-Aromatase | 0.029 |
| NR-ER | 0.671 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.302 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.593 | SR-HSE | 0.123 |
| SR-MMP | 0.181 | SR-p53 | 0.094 |
Similar covalent drugs
No similar covalent drugs found for this compound.