Compound information
- Natural Products
- ZC1907192
- Molecular Formula
- C18H19F2N3O
- Molecular Weight
- 331.149618668 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(2,4-difluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19F2N3O/c19-15-6-7-17(16(20)12-15)21-18(24)23-10-8-22(9-11-23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,24)
- InChI Key
- XAXCBOJOBNJPNR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019834793
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.227 |
| LogS | -3.478 | LogD | 3.53 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.95 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.491 |
| MDCK | -4.742 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.767 | PPB | 91.966 |
| VD | 2.358 | Fu | 0.939 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.816 |
| CYP2A6 substrate | 0.849 | CYP2B6 substrate | 0.761 |
| CYP2C19 inhibitor | 0.768 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.898 | CYP2C9 inhibitor | 0.563 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.975 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.23 | CL | 9.535 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.983 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.751 |
| FDAMDD | 0.616 | Skin Sensitization | 0.865 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.836 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.701 | IGC50 | 3.291 |
| LC50FM | 1.168 | LC50DM | -1.507 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.468 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.649 | NR-Aromatase | 0.023 |
| NR-ER | 0.347 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.205 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.315 | SR-HSE | 0.1 |
| SR-MMP | 0.013 | SR-p53 | 0.051 |
Similar covalent drugs
No similar covalent drugs found for this compound.