Compound information
- Natural Products
- ZC2146749
- Molecular Formula
- C17H17ClFN3O
- Molecular Weight
- 333.104418064 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O/c18-13-5-1-3-7-15(13)20-17(23)22-11-9-21(10-12-22)16-8-4-2-6-14(16)19/h1-8H,9-12H2,(H,20,23)
- InChI Key
- QCBYRVYHNMACKT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2ccccc2F)CC1
- Source
- ZINC000003002024
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 | 3.93 |
| LogS | -4.946 | LogD | 3.828 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.743 | Pgp substrate | 0.33 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.961 | Caco-2 | -4.718 |
| MDCK | -4.599 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 96.718 |
| VD | 1.625 | Fu | 1.763 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.343 | CYP1A2 substrate | 0.679 |
| CYP2A6 substrate | 0.618 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.84 | CYP2C19 substrate | 0.702 |
| CYP2C8 substrate | 0.766 | CYP2C9 inhibitor | 0.842 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.062 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.194 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.558 | CL | 4.514 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.948 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.567 |
| FDAMDD | 0.412 | Skin Sensitization | 0.883 |
| Carcinogenicity | 0.709 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.522 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.501 | IGC50 | 3.458 |
| LC50FM | 1.02 | LC50DM | -3.566 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.518 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.701 | NR-Aromatase | 0.047 |
| NR-ER | 0.519 | NR-ER-LBD | 0.427 |
| NR-PPAR-gamma | 0.347 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.527 | SR-HSE | 0.148 |
| SR-MMP | 0.12 | SR-p53 | 0.338 |
Similar covalent drugs
No similar covalent drugs found for this compound.