Compound information
- Natural Products
- ZC2146066
- Molecular Formula
- C17H17ClFN3O
- Molecular Weight
- 333.104418064 g/mol
- Structure
-
- IUPAC Name
- 4-(2-chlorophenyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O/c18-15-3-1-2-4-16(15)21-9-11-22(12-10-21)17(23)20-14-7-5-13(19)6-8-14/h1-8H,9-12H2,(H,20,23)
- InChI Key
- AUXVZPJBBZRTDG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1
- Source
- ZINC000006715241
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.866 |
| LogS | -4.8 | LogD | 3.82 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.454 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.809 |
| MDCK | -4.626 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 97.571 |
| VD | 1.469 | Fu | 1.894 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.265 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.609 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.856 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.8 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.149 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.142 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 5.137 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.982 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.37 |
| FDAMDD | 0.541 | Skin Sensitization | 0.871 |
| Carcinogenicity | 0.915 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.453 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.522 | IGC50 | 3.549 |
| LC50FM | -1.263 | LC50DM | -3.04 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.525 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.81 | NR-Aromatase | 0.11 |
| NR-ER | 0.615 | NR-ER-LBD | 0.428 |
| NR-PPAR-gamma | 0.343 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.574 | SR-HSE | 0.15 |
| SR-MMP | 0.485 | SR-p53 | 0.624 |
Similar covalent drugs
No similar covalent drugs found for this compound.