Compound information
- Natural Products
- ZC1384659
- Molecular Formula
- C17H18F2N4O
- Molecular Weight
- 332.144867636 g/mol
- Structure
-
- IUPAC Name
- N-(2,4-difluorophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18F2N4O/c18-14-3-4-16(15(19)10-14)21-17(24)23-8-6-22(7-9-23)12-13-2-1-5-20-11-13/h1-5,10-11H,6-9,12H2,(H,21,24)
- InChI Key
- MHTZHLYANHSYAH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1F)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000020467226
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.852 |
| LogS | -2.303 | LogD | 2.315 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.87 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.536 |
| MDCK | -4.855 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.737 | PPB | 73.068 |
| VD | 1.915 | Fu | 0.41 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.805 |
| CYP2A6 substrate | 0.845 | CYP2B6 substrate | 0.765 |
| CYP2C19 inhibitor | 0.528 | CYP2C19 substrate | 0.907 |
| CYP2C8 substrate | 0.918 | CYP2C9 inhibitor | 0.645 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.923 |
| CYP3A4 inhibitor | 0.342 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.377 | CL | 11.471 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.689 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.786 |
| FDAMDD | 0.671 | Skin Sensitization | 0.716 |
| Carcinogenicity | 0.162 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.87 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.384 | IGC50 | 2.129 |
| LC50FM | -2.798 | LC50DM | -2.77 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.418 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.763 | NR-Aromatase | 0.027 |
| NR-ER | 0.348 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.161 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.124 |
| SR-MMP | 0.01 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.