Compound information
- Natural Products
- ZC1782817
- Molecular Formula
- C17H18ClFN4O
- Molecular Weight
- 348.115317096 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-4-fluoro-phenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18ClFN4O/c18-15-10-14(3-4-16(15)19)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
- XEVAXIODLNXRSN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)c(Cl)c1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000013324367
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 | 2.632 |
| LogS | -2.728 | LogD | 3.163 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.93 | Pgp substrate | 0.766 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.972 | Caco-2 | -4.926 |
| MDCK | -4.807 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.35 | PPB | 84.832 |
| VD | 1.408 | Fu | 0.608 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.733 | CYP1A2 substrate | 0.811 |
| CYP2A6 substrate | 0.86 | CYP2B6 substrate | 0.756 |
| CYP2C19 inhibitor | 0.807 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.907 | CYP2C9 inhibitor | 0.881 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.985 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.885 |
| CYP3A4 inhibitor | 0.628 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.386 | CL | 11.543 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.717 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.791 |
| FDAMDD | 0.638 | Skin Sensitization | 0.893 |
| Carcinogenicity | 0.108 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.92 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.811 | IGC50 | 2.575 |
| LC50FM | -0.884 | LC50DM | -1.035 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.816 | NR-Aromatase | 0.05 |
| NR-ER | 0.364 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.369 | SR-HSE | 0.187 |
| SR-MMP | 0.032 | SR-p53 | 0.111 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.