Compound information
- Natural Products
- ZC2147208
- Molecular Formula
- C17H17ClFN3O
- Molecular Weight
- 333.104418064 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O/c18-13-5-7-14(8-6-13)20-17(23)22-11-9-21(10-12-22)16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,23)
- InChI Key
- ZECDCFGKMZOLEN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
- Source
- ZINC000000349873
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 | 3.991 |
| LogS | -5.126 | LogD | 3.933 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.689 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.967 | Caco-2 | -4.846 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 96.884 |
| VD | 1.136 | Fu | 1.839 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.344 | CYP1A2 substrate | 0.733 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.865 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.809 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.217 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.114 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.493 | CL | 5.124 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.979 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.355 |
| FDAMDD | 0.464 | Skin Sensitization | 0.848 |
| Carcinogenicity | 0.876 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.436 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.633 | IGC50 | 3.497 |
| LC50FM | -0.426 | LC50DM | -3.839 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.455 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.81 | NR-Aromatase | 0.09 |
| NR-ER | 0.582 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.324 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.57 | SR-HSE | 0.141 |
| SR-MMP | 0.454 | SR-p53 | 0.573 |
Similar covalent drugs
No similar covalent drugs found for this compound.