Compound information
- Natural Products
- ZC2256869
- Molecular Formula
- C18H18ClF2N3O
- Molecular Weight
- 365.110646316 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-2-fluoro-phenyl)-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18ClF2N3O/c19-14-4-5-17(16(21)11-14)22-18(25)24-8-6-23(7-9-24)12-13-2-1-3-15(20)10-13/h1-5,10-11H,6-9,12H2,(H,22,25)
- InChI Key
- NFMRDQCWSKUHPM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1F)N1CCN(Cc2cccc(F)c2)CC1
- Source
- ZINC000020769236
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.837 |
| LogS | -4.258 | LogD | 4.069 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.918 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.982 | Caco-2 | -4.519 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.85 | PPB | 98.514 |
| VD | 2.355 | Fu | 1.293 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.916 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.921 | CYP2C9 inhibitor | 0.683 |
| CYP2C9 substrate | 0.762 | CYP2D6 inhibitor | 0.973 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.903 |
| CYP3A4 inhibitor | 0.306 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.163 | CL | 8.169 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.998 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.69 |
| FDAMDD | 0.788 | Skin Sensitization | 0.569 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.749 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.863 | IGC50 | 3.572 |
| LC50FM | 1.547 | LC50DM | -0.585 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.419 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.642 | NR-Aromatase | 0.038 |
| NR-ER | 0.358 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.216 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.096 |
| SR-MMP | 0.02 | SR-p53 | 0.068 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.