Compound information
- Natural Products
- ZC1387162
- Molecular Formula
- C17H18F2N4O
- Molecular Weight
- 332.144867636 g/mol
- Structure
-
- IUPAC Name
- N-(2,4-difluorophenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18F2N4O/c18-14-1-2-16(15(19)11-14)21-17(24)23-9-7-22(8-10-23)12-13-3-5-20-6-4-13/h1-6,11H,7-10,12H2,(H,21,24)
- InChI Key
- RQGFVYHZIAKXLD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1F)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000020436033
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 | 1.953 |
| LogS | -2.748 | LogD | 2.382 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.926 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.984 | Caco-2 | -4.518 |
| MDCK | -4.798 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.8 | PPB | 59.536 |
| VD | 1.94 | Fu | 0.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.806 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.828 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.921 | CYP2C9 inhibitor | 0.923 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.995 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.322 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.285 | CL | 10.34 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.86 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.846 |
| FDAMDD | 0.631 | Skin Sensitization | 0.816 |
| Carcinogenicity | 0.084 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.506 | IGC50 | 2.104 |
| LC50FM | -3.077 | LC50DM | -2.407 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.417 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.795 | NR-Aromatase | 0.053 |
| NR-ER | 0.344 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.16 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.14 |
| SR-MMP | 0.01 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.