Compound information
- Natural Products
- ZC2146091
- Molecular Formula
- C17H17ClFN3O
- Molecular Weight
- 333.104418064 g/mol
- Structure
-
- IUPAC Name
- 4-(2-chlorophenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O/c18-13-5-1-4-8-16(13)21-9-11-22(12-10-21)17(23)20-15-7-3-2-6-14(15)19/h1-8H,9-12H2,(H,20,23)
- InChI Key
- KTLFCGPWWGUINP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ccccc2Cl)CC1
- Source
- ZINC000006714608
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 | 3.869 |
| LogS | -4.893 | LogD | 3.682 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.864 | Pgp substrate | 0.358 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.962 | Caco-2 | -4.667 |
| MDCK | -4.612 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 96.876 |
| VD | 1.691 | Fu | 1.767 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.447 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.615 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.848 | CYP2C19 substrate | 0.702 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.856 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.929 |
| CYP3A4 inhibitor | 0.194 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.557 | CL | 4.161 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.907 | Hepatotoxicity | 0.963 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.598 |
| FDAMDD | 0.423 | Skin Sensitization | 0.889 |
| Carcinogenicity | 0.67 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.523 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.462 | IGC50 | 3.496 |
| LC50FM | 1.368 | LC50DM | -3.264 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.538 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.719 | NR-Aromatase | 0.053 |
| NR-ER | 0.537 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.333 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.528 | SR-HSE | 0.16 |
| SR-MMP | 0.16 | SR-p53 | 0.321 |
Similar covalent drugs
No similar covalent drugs found for this compound.