Compound information
- Natural Products
- ZC2138404
- Molecular Formula
- C17H17ClFN3O
- Molecular Weight
- 333.104418064 g/mol
- Structure
-
- IUPAC Name
- 4-(4-chlorophenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O/c18-13-5-7-14(8-6-13)21-9-11-22(12-10-21)17(23)20-16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,23)
- InChI Key
- TYIGFBAYNOAESF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1
- Source
- ZINC000006715500
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 | 3.927 |
| LogS | -5.045 | LogD | 3.778 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.664 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.968 | Caco-2 | -4.803 |
| MDCK | -4.812 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 97.617 |
| VD | 1.398 | Fu | 1.882 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.348 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.581 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.788 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.556 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.112 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.28 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.591 | CL | 3.756 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.938 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.522 |
| FDAMDD | 0.437 | Skin Sensitization | 0.757 |
| Carcinogenicity | 0.821 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.521 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.574 | IGC50 | 3.55 |
| LC50FM | -0.381 | LC50DM | -4.062 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.465 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.778 | NR-Aromatase | 0.044 |
| NR-ER | 0.632 | NR-ER-LBD | 0.469 |
| NR-PPAR-gamma | 0.349 | SR-ARE | 0.869 |
| SR-ATAD5 | 0.67 | SR-HSE | 0.151 |
| SR-MMP | 0.192 | SR-p53 | 0.554 |
Similar covalent drugs
No similar covalent drugs found for this compound.